Metabolite Large Fragment Metabolite (Atosiban)

Name

Large Fragment Metabolite (Atosiban)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 825.99
Monoisotopic: 825.340097967

Chemical Formula

C₃₆H₅₅N₇O₁₁S₂

InChI Key

ITEVBMOXBGSYPB-DZZVYGJXSA-N

InChI

InChI=1S/C36H55N7O11S2/c1-5-19(3)29(41-32(48)23(38-28(46)13-15-55)16-21-9-11-22(12-10-21)54-6-2)33(49)42-30(20(4)44)34(50)39-24(17-27(37)45)31(47)40-25(18-56)35(51)43-14-7-8-26(43)36(52)53/h9-12,19-20,23-26,29-30,44,55-56H,5-8,13-18H2,1-4H3,(H2,37,45)(H,38,46)(H,39,50)(H,40,47)(H,41,48)(H,42,49)(H,52,53)/t19-,20+,23+,24-,25-,26-,29-,30-/m0/s1

IUPAC Name

(2S)-1-[(2R)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]propanamido]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

SMILES

[H][C@](NC(=O)[C@@]([H])(NC(=O)[C@@H](CC1=CC=C(OCC)C=C1)NC(=O)CCS)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O

Reactions

Atosiban

Reduced Metabolite (Atosiban)
- Reduced Metabolite (Atosiban)
  
  Large Fragment Metabolite (Atosiban) and Small Fragment Metabolite (Atosiban)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0690-1136220190-ec47449e6d8a218dd273
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0032003950-9b931b6940e9905ee397
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-4794110530-7faf0efbc6a08c4a729e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01pk-1100024900-5a4ec6148c7224e3ff0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ftp-9861442820-22144c8e9e84f0b921bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ikj-2454297500-d77e26d0ca4a3e65280c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	267.06332	predicted	DeepCCS 1.0 (2019)
[M+H]+	268.9871	predicted	DeepCCS 1.0 (2019)
[M+Na]+	274.89963	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00392 mg/mL	ALOGPS
logP	1.47	ALOGPS
logP	-1.3	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.76	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	10	Chemaxon
Polar Surface Area	275.66 Å²	Chemaxon
Rotatable Bond Count	23	Chemaxon
Refractivity	207.52 m³·mol^-1	Chemaxon
Polarizability	85.76 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Large Fragment Metabolite (Atosiban)

Structure for Large Fragment Metabolite (Atosiban)

Collision Cross Sections (CCS)