PubChemLite - 1-cyclohexyl-n-[(1r)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-furyl)benzimidazole-5-carboxamide (C28H31N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C28H31N3O4/c1-18(19-10-12-25(33-2)26(16-19)34-3)29-28(32)20-9-11-24-23(15-20)30-27(21-13-14-35-17-21)31(24)22-7-5-4-6-8-22/h9-18,22H,4-8H2,1-3H3,(H,29,32)/t18-/m1/s1

InChIKey

FZJBLETWNBRJMD-GOSISDBHSA-N

Compound name

1-cyclohexyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	474.23873	214.2
[M+Na]+	496.22067	218.5
[M-H]-	472.22417	226.2
[M+NH4]+	491.26527	221.4
[M+K]+	512.19461	215.0
[M+H-H2O]+	456.22871	203.6
[M+HCOO]-	518.22965	230.9
[M+CH3COO]-	532.24530	222.0
[M+Na-2H]-	494.20612	210.2
[M]+	473.23090	216.8
[M]-	473.23200	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.23873

214.2

[M+Na]+

496.22067

218.5

[M-H]-

472.22417

226.2

[M+NH4]+

491.26527

221.4

[M+K]+

512.19461

215.0

[M+H-H2O]+

456.22871

203.6

[M+HCOO]-

518.22965

230.9

[M+CH3COO]-

532.24530

222.0

[M+Na-2H]-

494.20612

210.2

[M]+

473.23090

216.8

[M]-

473.23200

216.8

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

1-cyclohexyl-n-[(1r)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-furyl)benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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