PubChemLite - Chembl1090678 (C36H38F3N5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)NC2=CC=C(C=C2)C3=NC4=C(N3C56CC7CC(C5)CC(C7)C6)C=CC(=C4)C(F)(F)F)C8=CC=CC=C8

InChI

InChI=1S/C36H38F3N5O/c37-36(38,39)28-8-11-32-31(19-28)41-34(44(32)35-20-24-16-25(21-35)18-26(17-24)22-35)27-6-9-29(10-7-27)40-33(45)23-42-12-14-43(15-13-42)30-4-2-1-3-5-30/h1-11,19,24-26H,12-18,20-23H2,(H,40,45)

InChIKey

XZHZFGUXXGUAHZ-UHFFFAOYSA-N

Compound name

N-[4-[1-(1-adamantyl)-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]-2-(4-phenylpiperazin-1-yl)acetamide

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]+	614.31014	228.8
[M+Na]+	636.29208	227.0
[M-H]-	612.29558	226.2
[M+NH4]+	631.33668	232.7
[M+K]+	652.26602	218.0
[M+H-H2O]+	596.30012	208.3
[M+HCOO]-	658.30106	221.2
[M+CH3COO]-	672.31671	227.5
[M+Na-2H]-	634.27753	229.7
[M]+	613.30231	221.7
[M]-	613.30341	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.31014

228.8

[M+Na]+

636.29208

227.0

[M-H]-

612.29558

226.2

[M+NH4]+

631.33668

232.7

[M+K]+

652.26602

218.0

[M+H-H2O]+

596.30012

208.3

[M+HCOO]-

658.30106

221.2

[M+CH3COO]-

672.31671

227.5

[M+Na-2H]-

634.27753

229.7

[M]+

613.30231

221.7

[M]-

613.30341

221.7

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

Chembl1090678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe