CID 9917165

Chembl272797

Structural Information

Molecular Formula
C32H37ClN4O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)OC)NC(=O)C4=C(C(=CC=C4)N)Cl)O)(C)C
InChI
InChI=1S/C32H37ClN4O5S/c1-19-8-5-6-9-21(19)17-35-30(40)28-32(2,3)43-18-37(28)31(41)27(38)25(16-20-12-14-22(42-4)15-13-20)36-29(39)23-10-7-11-24(34)26(23)33/h5-15,25,27-28,38H,16-18,34H2,1-4H3,(H,35,40)(H,36,39)/t25-,27-,28+/m0/s1
InChIKey
DYWNNAFWJZOFIO-RZDMPUFOSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(3-amino-2-chlorobenzoyl)amino]-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

624.21735 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.22463 244.8
[M+Na]+ 647.20657 245.6
[M-H]- 623.21007 253.5
[M+NH4]+ 642.25117 247.7
[M+K]+ 663.18051 241.2
[M+H-H2O]+ 607.21461 236.5
[M+HCOO]- 669.21555 250.5
[M+CH3COO]- 683.23120 267.2
[M+Na-2H]- 645.19202 237.5
[M]+ 624.21680 248.6
[M]- 624.21790 248.6
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.