PubChemLite - Chembl325824 (C29H35ClF3N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)O)C)C(=O)N[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C29H35ClF3N3O5/c1-15-9-10-22(37)16(2)23(15)26(40)34-20(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1

InChIKey

AWGKVKVRHIMHQI-CIEVZJJWSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-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]+	598.22902	236.1
[M+Na]+	620.21096	238.3
[M-H]-	596.21446	238.1
[M+NH4]+	615.25556	238.5
[M+K]+	636.18490	233.9
[M+H-H2O]+	580.21900	226.8
[M+HCOO]-	642.21994	238.5
[M+CH3COO]-	656.23559	260.2
[M+Na-2H]-	618.19641	227.5
[M]+	597.22119	234.0
[M]-	597.22229	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.22902

236.1

[M+Na]+

620.21096

238.3

[M-H]-

596.21446

238.1

[M+NH4]+

615.25556

238.5

[M+K]+

636.18490

233.9

[M+H-H2O]+

580.21900

226.8

[M+HCOO]-

642.21994

238.5

[M+CH3COO]-

656.23559

260.2

[M+Na-2H]-

618.19641

227.5

[M]+

597.22119

234.0

[M]-

597.22229

234.0

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

Chembl325824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe