PubChemLite - Chembl429912 (C22H24F3N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C22H24F3N3O3/c1-31-19-7-2-4-15(10-19)13-28-9-8-18(14-28)27-20(29)12-26-21(30)16-5-3-6-17(11-16)22(23,24)25/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1

InChIKey

PFBSTWIIFXZIAD-GOSISDBHSA-N

Compound name

N-[2-[[(3R)-1-[(3-methoxyphenyl)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]+	436.18425	200.8
[M+Na]+	458.16619	204.2
[M-H]-	434.16969	204.6
[M+NH4]+	453.21079	209.4
[M+K]+	474.14013	199.4
[M+H-H2O]+	418.17423	188.4
[M+HCOO]-	480.17517	216.6
[M+CH3COO]-	494.19082	231.3
[M+Na-2H]-	456.15164	198.8
[M]+	435.17642	196.0
[M]-	435.17752	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.18425

200.8

[M+Na]+

458.16619

204.2

[M-H]-

434.16969

204.6

[M+NH4]+

453.21079

209.4

[M+K]+

474.14013

199.4

[M+H-H2O]+

418.17423

188.4

[M+HCOO]-

480.17517

216.6

[M+CH3COO]-

494.19082

231.3

[M+Na-2H]-

456.15164

198.8

[M]+

435.17642

196.0

[M]-

435.17752

196.0

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

Chembl429912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe