Metabolite 2,2'-(Ethylenediimino)di-butryic acid

Name

2,2'-(Ethylenediimino)di-butryic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 204.3098
Monoisotopic: 204.183778022

Chemical Formula

C₁₀H₂₄N₂O₂

InChI Key

AEUTYOVWOVBAKS-UWVGGRQHSA-N

InChI

InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

IUPAC Name

(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

SMILES

CC[C@@H](CO)NCCN[C@@H](CC)CO

Reactions

Ethambutol

Ethambutol Aldehyde
- Ethambutol Aldehyde
  
  2,2'-(Ethylenediimino)di-butryic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ul0-5900000000-89e4dd363b62972788dd
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-1c5922845499f5b38b9c
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0090000000-d6867efe25d3bd98a3d6
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-c5e5bdae927a908239cb
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-c5e5bdae927a908239cb
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-3fd99ca7b30bbde49d3a
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0090000000-f3bae435be629eb01dfb
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0aor-0890000000-ccfd6d7643c035e85154
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-1c5922845499f5b38b9c
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-c5e5bdae927a908239cb
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-0900000000-f11341611c9cfa579095
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-2690000000-75bb76c46caf6a9e59a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1390000000-901bc5a8b47c08604257
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-fdf44ddb52a5c898e86e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fki-9620000000-ef2ec8e7797697a07bc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-d46cd406fa8e890f157e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-bf0ec52905b78358ad21
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-2690000000-75bb76c46caf6a9e59a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1390000000-901bc5a8b47c08604257
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-fdf44ddb52a5c898e86e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fki-9620000000-ef2ec8e7797697a07bc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-d46cd406fa8e890f157e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-bf0ec52905b78358ad21
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.777106	predicted	DarkChem Lite v0.1.0
[M-H]-	158.927206	predicted	DarkChem Lite v0.1.0
[M-H]-	147.15623	predicted	DeepCCS 1.0 (2019)
[M-H]-	158.777106	predicted	DarkChem Lite v0.1.0
[M-H]-	158.927206	predicted	DarkChem Lite v0.1.0
[M-H]-	158.777106	predicted	DarkChem Lite v0.1.0
[M-H]-	158.927206	predicted	DarkChem Lite v0.1.0
[M-H]-	147.15623	predicted	DeepCCS 1.0 (2019)
[M-H]-	147.15623	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.527906	predicted	DarkChem Lite v0.1.0
[M+H]+	158.658306	predicted	DarkChem Lite v0.1.0
[M+H]+	149.5518	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.527906	predicted	DarkChem Lite v0.1.0
[M+H]+	158.658306	predicted	DarkChem Lite v0.1.0
[M+H]+	158.527906	predicted	DarkChem Lite v0.1.0
[M+H]+	158.658306	predicted	DarkChem Lite v0.1.0
[M+H]+	149.5518	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.5518	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.279906	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.182406	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.68022	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.279906	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.182406	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.279906	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.182406	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.68022	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.68022	predicted	DeepCCS 1.0 (2019)

External Links

BindingDB: 50448407

Predicted Properties

Property	Value	Source
logP	-0.059	Chemaxon
pKa (Strongest Acidic)	14.82	Chemaxon
pKa (Strongest Basic)	9.55	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	64.52 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	57.89 m³·mol^-1	Chemaxon
Polarizability	24.47 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2,2'-(Ethylenediimino)di-butryic acid

Structure for 2,2'-(Ethylenediimino)di-butryic acid

Collision Cross Sections (CCS)