PubChemLite - 2h-quinolizine, octahydro-1-(2-(p-methoxybenzyl)-5-(trifluoromethyl)-1-benzimidazolyl-methyl)- (C26H30F3N3O)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=NC3=C(N2CC4CCCN5C4CCCC5)C=CC(=C3)C(F)(F)F

InChI

InChI=1S/C26H30F3N3O/c1-33-21-10-7-18(8-11-21)15-25-30-22-16-20(26(27,28)29)9-12-24(22)32(25)17-19-5-4-14-31-13-3-2-6-23(19)31/h7-12,16,19,23H,2-6,13-15,17H2,1H3

InChIKey

TZCMOUOFLGIXFI-UHFFFAOYSA-N

Compound name

1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

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]+	458.24138	215.8
[M+Na]+	480.22332	221.6
[M-H]-	456.22682	218.0
[M+NH4]+	475.26792	223.4
[M+K]+	496.19726	212.8
[M+H-H2O]+	440.23136	200.6
[M+HCOO]-	502.23230	222.5
[M+CH3COO]-	516.24795	220.9
[M+Na-2H]-	478.20877	213.2
[M]+	457.23355	209.6
[M]-	457.23465	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.24138

215.8

[M+Na]+

480.22332

221.6

[M-H]-

456.22682

218.0

[M+NH4]+

475.26792

223.4

[M+K]+

496.19726

212.8

[M+H-H2O]+

440.23136

200.6

[M+HCOO]-

502.23230

222.5

[M+CH3COO]-

516.24795

220.9

[M+Na-2H]-

478.20877

213.2

[M]+

457.23355

209.6

[M]-

457.23465

209.6

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

2h-quinolizine, octahydro-1-(2-(p-methoxybenzyl)-5-(trifluoromethyl)-1-benzimidazolyl-methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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