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
1
Annotation Hits

18
References

568
Patents

411.1538 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16108 198.7
[M+Na]+ 434.14302 199.7
[M-H]- 410.14652 199.8
[M+NH4]+ 429.18762 208.8
[M+K]+ 450.11696 195.4
[M+H-H2O]+ 394.15106 190.4
[M+HCOO]- 456.15200 205.4
[M+CH3COO]- 470.16765 225.6
[M+Na-2H]- 432.12847 192.1
[M]+ 411.15325 205.0
[M]- 411.15435 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