CID 7408074

17730-18-6

Structural Information

Molecular Formula
C18H24N2O5S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O5S/c1-26-11-9-14(17(22)23)19-16(21)15-8-5-10-20(15)18(24)25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKey
QHSSZNCPOQRYPJ-GJZGRUSLSA-N
Compound name
(2S)-4-methylsulfanyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1406 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.147876 190.8
[M+Na]+ 403.129818 192.2
[M-H]- 379.133324 193.5
[M+NH4]+ 398.174423 201.6
[M+K]+ 419.103758 189.7
[M+H-H2O]+ 363.137860 182.7
[M+HCOO]- 425.138801 202.3
[M+CH3COO]- 439.154451 213.9
[M+Na-2H]- 401.115266 185.6
[M]+ 380.14005142 192.2
[M]- 380.14114858 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.