Metabolite N1-acetyltriethylenetetramine

Name

N1-acetyltriethylenetetramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 188.275
Monoisotopic: 188.16371128

Chemical Formula

C₈H₂₀N₄O

InChI Key

GMXQUOKWLVCFEG-UHFFFAOYSA-N

InChI

InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)

IUPAC Name

N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

SMILES

CC(=O)NCCNCCNCCN

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3900000000-ff7a4925c1a021cd08d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-a0aa09cc1e061a444152
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9100000000-27d11ce41f0470121583
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-9800000000-1416b6896470f811ca83
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00du-9000000000-58291fab972e419f771e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-55cd9fe9eea69baa502c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	137.53386	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.45914	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.70898	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties