PubChemLite - N-cyclopropyl-n-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide (C24H27F3N2O2)

Structural Information

Molecular Formula

SMILES

C[C@](C1=CC=C(C=C1)C(=O)N(C2CCC(CC2)C3=CN=CC=C3)C4CC4)(C(F)(F)F)O

InChI

InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16?,20?,23-/m0/s1

InChIKey

FLRYWTWLHWACRP-JCJCGPQSSA-N

Compound name

N-cyclopropyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]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]+	433.20973	191.9
[M+Na]+	455.19167	195.5
[M-H]-	431.19517	198.0
[M+NH4]+	450.23627	194.4
[M+K]+	471.16561	190.4
[M+H-H2O]+	415.19971	179.9
[M+HCOO]-	477.20065	203.0
[M+CH3COO]-	491.21630	230.8
[M+Na-2H]-	453.17712	192.4
[M]+	432.20190	186.1
[M]-	432.20300	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20973

191.9

[M+Na]+

455.19167

195.5

[M-H]-

431.19517

198.0

[M+NH4]+

450.23627

194.4

[M+K]+

471.16561

190.4

[M+H-H2O]+

415.19971

179.9

[M+HCOO]-

477.20065

203.0

[M+CH3COO]-

491.21630

230.8

[M+Na-2H]-

453.17712

192.4

[M]+

432.20190

186.1

[M]-

432.20300

186.1

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

N-cyclopropyl-n-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe