PubChemLite - Chembl428641 (C32H34F3N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4C(F)(F)F)(C)C)O

InChI

InChI=1S/C32H34F3N3O5S/c1-19-22(13-9-15-25(19)39)28(41)37-24(16-20-10-5-4-6-11-20)26(40)30(43)38-18-44-31(2,3)27(38)29(42)36-17-21-12-7-8-14-23(21)32(33,34)35/h4-15,24,26-27,39-40H,16-18H2,1-3H3,(H,36,42)(H,37,41)/t24-,26-,27+/m0/s1

InChIKey

OSMFDXVRRXKNFT-DOEKTCAHSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]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]+	630.22438	243.1
[M+Na]+	652.20632	243.4
[M-H]-	628.20982	246.7
[M+NH4]+	647.25092	244.4
[M+K]+	668.18026	238.9
[M+H-H2O]+	612.21436	232.2
[M+HCOO]-	674.21530	246.6
[M+CH3COO]-	688.23095	263.0
[M+Na-2H]-	650.19177	236.3
[M]+	629.21655	240.2
[M]-	629.21765	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.22438

243.1

[M+Na]+

652.20632

243.4

[M-H]-

628.20982

246.7

[M+NH4]+

647.25092

244.4

[M+K]+

668.18026

238.9

[M+H-H2O]+

612.21436

232.2

[M+HCOO]-

674.21530

246.6

[M+CH3COO]-

688.23095

263.0

[M+Na-2H]-

650.19177

236.3

[M]+

629.21655

240.2

[M]-

629.21765

240.2

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

Chembl428641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe