PubChemLite - Chembl360946 (C25H26F3NO6)

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=CC=C3OC)C(=O)O)C(=O)O

InChI

InChI=1S/C25H26F3NO6/c1-14(2)12-24(23(33)34)13-18(22(31)32)20(17-6-4-5-7-19(17)35-3)29(24)21(30)15-8-10-16(11-9-15)25(26,27)28/h4-11,14,18,20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t18-,20-,24-/m0/s1

InChIKey

OUTVMSLRCKASPE-WXVUKLJWSA-N

Compound name

(2S,4S,5R)-5-(2-methoxyphenyl)-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]+	494.17851	211.0
[M+Na]+	516.16045	215.8
[M-H]-	492.16395	213.0
[M+NH4]+	511.20505	218.6
[M+K]+	532.13439	212.5
[M+H-H2O]+	476.16849	201.4
[M+HCOO]-	538.16943	219.5
[M+CH3COO]-	552.18508	235.6
[M+Na-2H]-	514.14590	204.5
[M]+	493.17068	208.8
[M]-	493.17178	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17851

211.0

[M+Na]+

516.16045

215.8

[M-H]-

492.16395

213.0

[M+NH4]+

511.20505

218.6

[M+K]+

532.13439

212.5

[M+H-H2O]+

476.16849

201.4

[M+HCOO]-

538.16943

219.5

[M+CH3COO]-

552.18508

235.6

[M+Na-2H]-

514.14590

204.5

[M]+

493.17068

208.8

[M]-

493.17178

208.8

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

Chembl360946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe