PubChemLite - Chembl433580 (C24H24F3NO5)

Structural Information

Molecular Formula

SMILES

CCCC[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C24H24F3NO5/c1-2-3-13-23(22(32)33)14-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,18-19H,2-3,13-14H2,1H3,(H,30,31)(H,32,33)/t18-,19-,23-/m0/s1

InChIKey

RUWGNNQAGVSHCP-YDHSSHFGSA-N

Compound name

(2S,4S,5R)-2-butyl-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]+	464.16792	206.3
[M+Na]+	486.14986	211.3
[M-H]-	462.15336	208.0
[M+NH4]+	481.19446	215.1
[M+K]+	502.12380	206.4
[M+H-H2O]+	446.15790	196.2
[M+HCOO]-	508.15884	215.9
[M+CH3COO]-	522.17449	228.2
[M+Na-2H]-	484.13531	201.4
[M]+	463.16009	202.4
[M]-	463.16119	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.16792

206.3

[M+Na]+

486.14986

211.3

[M-H]-

462.15336

208.0

[M+NH4]+

481.19446

215.1

[M+K]+

502.12380

206.4

[M+H-H2O]+

446.15790

196.2

[M+HCOO]-

508.15884

215.9

[M+CH3COO]-

522.17449

228.2

[M+Na-2H]-

484.13531

201.4

[M]+

463.16009

202.4

[M]-

463.16119

202.4

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

Chembl433580

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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