PubChemLite - Chembl1090567 (C27H28F3N3O)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=CC=C(C=C1)C2=NC3=C(N2C45CC6CC(C4)CC(C6)C5)C=CC(=C3)C(F)(F)F

InChI

InChI=1S/C27H28F3N3O/c1-2-24(34)31-21-6-3-19(4-7-21)25-32-22-12-20(27(28,29)30)5-8-23(22)33(25)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-8,12,16-18H,2,9-11,13-15H2,1H3,(H,31,34)

InChIKey

KPWGUAOFXJXDOT-UHFFFAOYSA-N

Compound name

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

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]+	468.22572	208.3
[M+Na]+	490.20766	211.0
[M-H]-	466.21116	204.3
[M+NH4]+	485.25226	222.6
[M+K]+	506.18160	203.3
[M+H-H2O]+	450.21570	193.8
[M+HCOO]-	512.21664	207.9
[M+CH3COO]-	526.23229	211.6
[M+Na-2H]-	488.19311	212.6
[M]+	467.21789	206.5
[M]-	467.21899	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.22572

208.3

[M+Na]+

490.20766

211.0

[M-H]-

466.21116

204.3

[M+NH4]+

485.25226

222.6

[M+K]+

506.18160

203.3

[M+H-H2O]+

450.21570

193.8

[M+HCOO]-

512.21664

207.9

[M+CH3COO]-

526.23229

211.6

[M+Na-2H]-

488.19311

212.6

[M]+

467.21789

206.5

[M]-

467.21899

206.5

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

Chembl1090567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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