PubChemLite - Chembl413358 (C24H23ClF3NO5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)Cl)C(=O)O)C(=O)O

InChI

InChI=1S/C24H23ClF3NO5/c1-13(2)11-23(22(33)34)12-18(21(31)32)19(14-5-9-17(25)10-6-14)29(23)20(30)15-3-7-16(8-4-15)24(26,27)28/h3-10,13,18-19H,11-12H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-,23-/m0/s1

InChIKey

YGJRNJNOXGXLHG-YDHSSHFGSA-N

Compound name

(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

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]+	498.12895	207.8
[M+Na]+	520.11089	214.2
[M-H]-	496.11439	210.1
[M+NH4]+	515.15549	216.5
[M+K]+	536.08483	208.6
[M+H-H2O]+	480.11893	199.2
[M+HCOO]-	542.11987	212.3
[M+CH3COO]-	556.13552	233.8
[M+Na-2H]-	518.09634	201.4
[M]+	497.12112	206.5
[M]-	497.12222	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12895

207.8

[M+Na]+

520.11089

214.2

[M-H]-

496.11439

210.1

[M+NH4]+

515.15549

216.5

[M+K]+

536.08483

208.6

[M+H-H2O]+

480.11893

199.2

[M+HCOO]-

542.11987

212.3

[M+CH3COO]-

556.13552

233.8

[M+Na-2H]-

518.09634

201.4

[M]+

497.12112

206.5

[M]-

497.12222

206.5

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

Chembl413358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe