PubChemLite - Chembl360800 (C27H22F3NO5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H](N([C@]1(CC2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H22F3NO5/c28-27(29,30)20-13-11-19(12-14-20)23(32)31-22(18-9-5-2-6-10-18)21(24(33)34)16-26(31,25(35)36)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2,(H,33,34)(H,35,36)/t21-,22-,26-/m0/s1

InChIKey

XHTFCPDOJVIKHA-MCEYFSPLSA-N

Compound name

(2R,4S,5R)-2-benzyl-5-phenyl-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]+	498.15230	215.0
[M+Na]+	520.13424	219.6
[M-H]-	496.13774	219.9
[M+NH4]+	515.17884	221.5
[M+K]+	536.10818	214.0
[M+H-H2O]+	480.14228	203.1
[M+HCOO]-	542.14322	224.6
[M+CH3COO]-	556.15887	233.2
[M+Na-2H]-	518.11969	210.5
[M]+	497.14447	209.5
[M]-	497.14557	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.15230

215.0

[M+Na]+

520.13424

219.6

[M-H]-

496.13774

219.9

[M+NH4]+

515.17884

221.5

[M+K]+

536.10818

214.0

[M+H-H2O]+

480.14228

203.1

[M+HCOO]-

542.14322

224.6

[M+CH3COO]-

556.15887

233.2

[M+Na-2H]-

518.11969

210.5

[M]+

497.14447

209.5

[M]-

497.14557

209.5

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

Chembl360800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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