CID 473024

Chembl53875

Structural Information

Molecular Formula
C30H33N3O5S
SMILES
CC1=CC=C(C=C1)CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O
InChI
InChI=1S/C30H33N3O5S/c1-19-11-13-22(14-12-19)16-31-29(37)25-17-39-18-33(25)30(38)27(35)24(15-21-7-4-3-5-8-21)32-28(36)23-9-6-10-26(34)20(23)2/h3-14,24-25,27,34-35H,15-18H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-,27-/m0/s1
InChIKey
XOEGAHSXKSPRCN-KLJDGLGGSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.2141 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.22138 229.1
[M+Na]+ 570.20332 228.0
[M-H]- 546.20682 236.6
[M+NH4]+ 565.24792 231.4
[M+K]+ 586.17726 223.6
[M+H-H2O]+ 530.21136 219.4
[M+HCOO]- 592.21230 237.9
[M+CH3COO]- 606.22795 249.4
[M+Na-2H]- 568.18877 221.9
[M]+ 547.21355 227.9
[M]- 547.21465 227.9
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.