PubChemLite - Schembl6724407 (C35H43N3O6S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NC(=O)C4=C(C(=CC=C4)O)C

InChI

InChI=1S/C35H43N3O6S/c1-6-18-44-26-16-14-24(15-17-26)19-28(37-32(41)27-12-9-13-29(39)23(27)3)30(40)34(43)38-21-45-35(4,5)31(38)33(42)36-20-25-11-8-7-10-22(25)2/h7-17,28,30-31,39-40H,6,18-21H2,1-5H3,(H,36,42)(H,37,41)/t28-,30-,31+/m0/s1

InChIKey

BSLPDTQSJRXGNO-LHGWWSMPSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-propoxyphenyl)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]+	634.29451	250.6
[M+Na]+	656.27645	249.3
[M-H]-	632.27995	257.7
[M+NH4]+	651.32105	251.7
[M+K]+	672.25039	245.9
[M+H-H2O]+	616.28449	241.2
[M+HCOO]-	678.28543	257.6
[M+CH3COO]-	692.30108	267.7
[M+Na-2H]-	654.26190	242.2
[M]+	633.28668	253.7
[M]-	633.28778	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.29451

250.6

[M+Na]+

656.27645

249.3

[M-H]-

632.27995

257.7

[M+NH4]+

651.32105

251.7

[M+K]+

672.25039

245.9

[M+H-H2O]+

616.28449

241.2

[M+HCOO]-

678.28543

257.6

[M+CH3COO]-

692.30108

267.7

[M+Na-2H]-

654.26190

242.2

[M]+

633.28668

253.7

[M]-

633.28778

253.7

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

Schembl6724407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe