CID 119446

Chebi:233099

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC=O
InChI
InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-,13-/m0/s1
InChIKey
VZQJQFGSAAGNSI-STQMWFEESA-N
Compound name
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

47
Patents

324.11438 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 176.2
[M+Na]+ 347.10360 177.8
[M-H]- 323.10710 176.9
[M+NH4]+ 342.14820 188.4
[M+K]+ 363.07754 174.8
[M+H-H2O]+ 307.11164 168.1
[M+HCOO]- 369.11258 191.0
[M+CH3COO]- 383.12823 209.1
[M+Na-2H]- 345.08905 174.4
[M]+ 324.11383 177.8
[M]- 324.11493 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe