PubChemLite - Chembl257702 (C21H21F4N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)F

InChI

InChI=1S/C21H21F4N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m1/s1

InChIKey

GJJXJJBPVXJHJM-GOSISDBHSA-N

Compound name

N-[2-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

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]+	424.16426	196.5
[M+Na]+	446.14620	200.7
[M-H]-	422.14970	199.2
[M+NH4]+	441.19080	205.7
[M+K]+	462.12014	194.8
[M+H-H2O]+	406.15424	183.5
[M+HCOO]-	468.15518	211.4
[M+CH3COO]-	482.17083	228.8
[M+Na-2H]-	444.13165	194.2
[M]+	423.15643	188.9
[M]-	423.15753	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.16426

196.5

[M+Na]+

446.14620

200.7

[M-H]-

422.14970

199.2

[M+NH4]+

441.19080

205.7

[M+K]+

462.12014

194.8

[M+H-H2O]+

406.15424

183.5

[M+HCOO]-

468.15518

211.4

[M+CH3COO]-

482.17083

228.8

[M+Na-2H]-

444.13165

194.2

[M]+

423.15643

188.9

[M]-

423.15753

188.9

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

Chembl257702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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