PubChemLite - Chembl369789 (C27H22F3NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H22F3NO6/c28-27(29,30)19-10-8-18(9-11-19)23(33)31-22(17-4-2-1-3-5-17)21(24(34)35)15-26(31,25(36)37)14-16-6-12-20(32)13-7-16/h1-13,21-22,32H,14-15H2,(H,34,35)(H,36,37)/t21-,22-,26-/m0/s1

InChIKey

UPICKRPJCCEVFP-MCEYFSPLSA-N

Compound name

(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-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]+	514.14718	216.9
[M+Na]+	536.12912	221.6
[M-H]-	512.13262	220.9
[M+NH4]+	531.17372	222.3
[M+K]+	552.10306	216.4
[M+H-H2O]+	496.13716	205.6
[M+HCOO]-	558.13810	225.2
[M+CH3COO]-	572.15375	234.9
[M+Na-2H]-	534.11457	211.9
[M]+	513.13935	211.6
[M]-	513.14045	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14718

216.9

[M+Na]+

536.12912

221.6

[M-H]-

512.13262

220.9

[M+NH4]+

531.17372

222.3

[M+K]+

552.10306

216.4

[M+H-H2O]+

496.13716

205.6

[M+HCOO]-

558.13810

225.2

[M+CH3COO]-

572.15375

234.9

[M+Na-2H]-

534.11457

211.9

[M]+

513.13935

211.6

[M]-

513.14045

211.6

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

Chembl369789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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