PubChemLite - Chembl443790 (C31H35N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)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/C31H35N3O5S/c1-19-9-7-10-20(2)24(19)16-32-30(38)26-17-40-18-34(26)31(39)28(36)25(15-22-11-5-4-6-12-22)33-29(37)23-13-8-14-27(35)21(23)3/h4-14,25-26,28,35-36H,15-18H2,1-3H3,(H,32,38)(H,33,37)/t25-,26-,28-/m0/s1

InChIKey

AALDFNHARUKGFO-NSVAZKTRSA-N

Compound name

(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-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]+	562.23702	233.7
[M+Na]+	584.21896	232.9
[M-H]-	560.22246	241.3
[M+NH4]+	579.26356	235.7
[M+K]+	600.19290	228.4
[M+H-H2O]+	544.22700	224.0
[M+HCOO]-	606.22794	242.0
[M+CH3COO]-	620.24359	253.6
[M+Na-2H]-	582.20441	225.3
[M]+	561.22919	233.2
[M]-	561.23029	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.23702

233.7

[M+Na]+

584.21896

232.9

[M-H]-

560.22246

241.3

[M+NH4]+

579.26356

235.7

[M+K]+

600.19290

228.4

[M+H-H2O]+

544.22700

224.0

[M+HCOO]-

606.22794

242.0

[M+CH3COO]-

620.24359

253.6

[M+Na-2H]-

582.20441

225.3

[M]+

561.22919

233.2

[M]-

561.23029

233.2

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

Chembl443790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe