Metabolite Small Fragment Metabolite (Atosiban)

Name

Small Fragment Metabolite (Atosiban)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 188.231
Monoisotopic: 188.127325771

Chemical Formula

C₇H₁₆N₄O₂

InChI Key

PNRYPKKKRAONNL-YFKPBYRVSA-N

InChI

InChI=1S/C7H16N4O2/c8-3-1-2-5(9)7(13)11-4-6(10)12/h5H,1-4,8-9H2,(H2,10,12)(H,11,13)/t5-/m0/s1

IUPAC Name

(2S)-2,5-diamino-N-(carbamoylmethyl)pentanamide

SMILES

NCCC[C@H](N)C(=O)NCC(N)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-2900000000-6cbe13659211c5ddf642
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2900000000-53f64af8d9df20a900cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9200000000-0e67d7fc983711caa517
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-9200000000-00b474a07620148fbe33
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-4f13881282947e2bae17
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-c1a2b8a4be8eae717928

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.46873	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.83302	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.31743	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties