PubChemLite - Chembl181308 (C25H26F3NO5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)[C@H]2[C@H](C[C@@](N2C(=O)C3=CC=C(C=C3)C(F)(F)F)(CC(C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C25H26F3NO5/c1-14(2)12-24(23(33)34)13-19(22(31)32)20(16-6-4-15(3)5-7-16)29(24)21(30)17-8-10-18(11-9-17)25(26,27)28/h4-11,14,19-20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t19-,20-,24-/m0/s1

InChIKey

XBRFYNOPLQCZQA-SKPFHBQLSA-N

Compound name

(2S,4S,5R)-5-(4-methylphenyl)-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]+	478.18358	208.4
[M+Na]+	500.16552	213.6
[M-H]-	476.16902	210.5
[M+NH4]+	495.21012	216.9
[M+K]+	516.13946	209.4
[M+H-H2O]+	460.17356	199.0
[M+HCOO]-	522.17450	216.8
[M+CH3COO]-	536.19015	233.4
[M+Na-2H]-	498.15097	201.6
[M]+	477.17575	204.8
[M]-	477.17685	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18358

208.4

[M+Na]+

500.16552

213.6

[M-H]-

476.16902

210.5

[M+NH4]+

495.21012

216.9

[M+K]+

516.13946

209.4

[M+H-H2O]+

460.17356

199.0

[M+HCOO]-

522.17450

216.8

[M+CH3COO]-

536.19015

233.4

[M+Na-2H]-

498.15097

201.6

[M]+

477.17575

204.8

[M]-

477.17685

204.8

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

Chembl181308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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