CID 131965

Sch 42495

Structural Information

Molecular Formula
C20H29NO4S2
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1C)CSC(=O)C
InChI
InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17-,18+/m1/s1
InChIKey
ZVQXPUMRSJGLSF-MSOLQXFVSA-N
Compound name
ethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

608
Patents

411.1538 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.161076 198.7
[M+Na]+ 434.143018 199.7
[M-H]- 410.146524 199.8
[M+NH4]+ 429.187623 208.8
[M+K]+ 450.116958 195.4
[M+H-H2O]+ 394.151060 190.4
[M+HCOO]- 456.152001 205.4
[M+CH3COO]- 470.167651 225.6
[M+Na-2H]- 432.128466 192.1
[M]+ 411.15325142 205.0
[M]- 411.15434858 205.0
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