CID 472256

Chembl353723

Structural Information

Molecular Formula
C28H35N3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C(C)C(C)C(=O)O)O
InChI
InChI=1S/C28H35N3O6S/c1-17-9-7-8-12-21(17)14-29-26(34)23-15-38-16-31(23)27(35)24(32)22(13-20-10-5-4-6-11-20)30-25(33)18(2)19(3)28(36)37/h4-12,18-19,22-24,32H,13-16H2,1-3H3,(H,29,34)(H,30,33)(H,36,37)/t18?,19?,22-,23-,24-/m0/s1
InChIKey
VCAWYINFKQXVBH-WVOHFLLLSA-N
Compound name
4-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

541.2247 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23198 227.7
[M+Na]+ 564.21392 223.7
[M-H]- 540.21742 231.3
[M+NH4]+ 559.25852 229.8
[M+K]+ 580.18786 221.9
[M+H-H2O]+ 524.22196 219.0
[M+HCOO]- 586.22290 233.2
[M+CH3COO]- 600.23855 249.0
[M+Na-2H]- 562.19937 217.7
[M]+ 541.22415 226.6
[M]- 541.22525 226.6
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