Chembl3542413 (C27H31F6N3O2)

Structural Information

Molecular Formula

SMILES

CN(CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O)C(=O)[C@H](C2=CC=CC=C2)N3CCN(CC3)CC4CC4

InChI

InChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1

InChIKey

BUXWWIVUXFTSCQ-CGAIIQECSA-N

Compound name

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

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]+	544.239336	213.3
[M+Na]+	566.221278	216.0
[M-H]-	542.224784	213.9
[M+NH4]+	561.265883	210.1
[M+K]+	582.195218	209.4
[M+H-H2O]+	526.229320	198.0
[M+HCOO]-	588.230261	217.3
[M+CH3COO]-	602.245911	251.0
[M+Na-2H]-	564.206726	208.5
[M]+	543.23151142	204.9
[M]-	543.23260858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.239336

213.3

[M+Na]+

566.221278

216.0

[M-H]-

542.224784

213.9

[M+NH4]+

561.265883

210.1

[M+K]+

582.195218

209.4

[M+H-H2O]+

526.229320

198.0

[M+HCOO]-

588.230261

217.3

[M+CH3COO]-

602.245911

251.0

[M+Na-2H]-

564.206726

208.5

[M]+

543.23151142

204.9

[M]-

543.23260858

204.9

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

Chembl3542413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe