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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.