PubChemLite - Chembl385816 (C36H41F3N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

InChI

InChI=1S/C36H41F3N6O2/c37-36(38,39)29-14-9-15-31(24-29)44-20-18-43(19-21-44)25-30-26-45(42-41-30)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)40-35(46)47-32-16-7-8-17-32/h1-6,9-15,24,26,32-34H,7-8,16-23,25H2,(H,40,46)/t33-,34-/m0/s1

InChIKey

XBBHPAUHRNRYHB-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]triazol-1-yl]butan-2-yl]carbamate

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]+	647.33158	243.5
[M+Na]+	669.31352	240.5
[M-H]-	645.31702	249.8
[M+NH4]+	664.35812	237.9
[M+K]+	685.28746	232.7
[M+H-H2O]+	629.32156	225.4
[M+HCOO]-	691.32250	246.7
[M+CH3COO]-	705.33815	243.4
[M+Na-2H]-	667.29897	234.8
[M]+	646.32375	234.0
[M]-	646.32485	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.33158

243.5

[M+Na]+

669.31352

240.5

[M-H]-

645.31702

249.8

[M+NH4]+

664.35812

237.9

[M+K]+

685.28746

232.7

[M+H-H2O]+

629.32156

225.4

[M+HCOO]-

691.32250

246.7

[M+CH3COO]-

705.33815

243.4

[M+Na-2H]-

667.29897

234.8

[M]+

646.32375

234.0

[M]-

646.32485

234.0

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

Chembl385816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe