CID 472255

Chembl355849

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)CC(C)(C)C(=O)O)O
InChI
InChI=1S/C28H35N3O6S/c1-18-9-7-8-12-20(18)15-29-25(34)22-16-38-17-31(22)26(35)24(33)21(13-19-10-5-4-6-11-19)30-23(32)14-28(2,3)27(36)37/h4-12,21-22,24,33H,13-17H2,1-3H3,(H,29,34)(H,30,32)(H,36,37)/t21-,22-,24-/m0/s1
InChIKey
SMAUGPIOHKYUPQ-FIXSFTCYSA-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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

541.2247 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23198 227.2
[M+Na]+ 564.21392 224.0
[M-H]- 540.21742 230.9
[M+NH4]+ 559.25852 229.6
[M+K]+ 580.18786 221.6
[M+H-H2O]+ 524.22196 218.7
[M+HCOO]- 586.22290 233.2
[M+CH3COO]- 600.23855 247.5
[M+Na-2H]- 562.19937 220.6
[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