PubChemLite - Je-2147 (C32H37N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C

InChI

InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1

InChIKey

CUFQBQOBLVLKRF-RZDMPUFOSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-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]+	576.25268	236.8
[M+Na]+	598.23462	236.6
[M-H]-	574.23812	244.3
[M+NH4]+	593.27922	240.3
[M+K]+	614.20856	232.5
[M+H-H2O]+	558.24266	227.8
[M+HCOO]-	620.24360	244.8
[M+CH3COO]-	634.25925	255.9
[M+Na-2H]-	596.22007	229.7
[M]+	575.24485	237.2
[M]-	575.24595	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.25268

236.8

[M+Na]+

598.23462

236.6

[M-H]-

574.23812

244.3

[M+NH4]+

593.27922

240.3

[M+K]+

614.20856

232.5

[M+H-H2O]+

558.24266

227.8

[M+HCOO]-

620.24360

244.8

[M+CH3COO]-

634.25925

255.9

[M+Na-2H]-

596.22007

229.7

[M]+

575.24485

237.2

[M]-

575.24595

237.2

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

Je-2147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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