PubChemLite - Chembl360456 (C21H26F3NO5)

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)C(C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C21H26F3NO5/c1-11(2)9-20(19(29)30)10-15(18(27)28)16(12(3)4)25(20)17(26)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t15-,16-,20-/m0/s1

InChIKey

QKZDPIGEJREHMZ-FTRWYGJKSA-N

Compound name

(2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-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]+	430.18358	194.6
[M+Na]+	452.16552	199.4
[M-H]-	428.16902	193.3
[M+NH4]+	447.21012	205.4
[M+K]+	468.13946	196.7
[M+H-H2O]+	412.17356	187.2
[M+HCOO]-	474.17450	202.2
[M+CH3COO]-	488.19015	225.2
[M+Na-2H]-	450.15097	187.3
[M]+	429.17575	191.0
[M]-	429.17685	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.18358

194.6

[M+Na]+

452.16552

199.4

[M-H]-

428.16902

193.3

[M+NH4]+

447.21012

205.4

[M+K]+

468.13946

196.7

[M+H-H2O]+

412.17356

187.2

[M+HCOO]-

474.17450

202.2

[M+CH3COO]-

488.19015

225.2

[M+Na-2H]-

450.15097

187.3

[M]+

429.17575

191.0

[M]-

429.17685

191.0

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

Chembl360456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe