PubChemLite - Chembl272797 (C32H37ClN4O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl272797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe