PubChemLite - 1h-benzimidazole-5-carboxamide, 1-cyclohexyl-2-(3-furanyl)-n-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methyl]ethyl]- (C27H26F3N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=C(C=C4)O)C(F)(F)F)N=C2C5=COC=C5

InChI

InChI=1S/C27H26F3N3O3/c28-27(29,30)24(14-17-6-9-21(34)10-7-17)32-26(35)18-8-11-23-22(15-18)31-25(19-12-13-36-16-19)33(23)20-4-2-1-3-5-20/h6-13,15-16,20,24,34H,1-5,14H2,(H,32,35)

InChIKey

LOMBGLJUYUFPOZ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[1,1,1-trifluoro-3-(4-hydroxyphenyl)propan-2-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]+	498.19991	214.5
[M+Na]+	520.18185	218.9
[M-H]-	496.18535	221.2
[M+NH4]+	515.22645	220.0
[M+K]+	536.15579	213.3
[M+H-H2O]+	480.18989	202.2
[M+HCOO]-	542.19083	225.3
[M+CH3COO]-	556.20648	220.5
[M+Na-2H]-	518.16730	210.9
[M]+	497.19208	210.1
[M]-	497.19318	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19991

214.5

[M+Na]+

520.18185

218.9

[M-H]-

496.18535

221.2

[M+NH4]+

515.22645

220.0

[M+K]+

536.15579

213.3

[M+H-H2O]+

480.18989

202.2

[M+HCOO]-

542.19083

225.3

[M+CH3COO]-

556.20648

220.5

[M+Na-2H]-

518.16730

210.9

[M]+

497.19208

210.1

[M]-

497.19318

210.1

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

1h-benzimidazole-5-carboxamide, 1-cyclohexyl-2-(3-furanyl)-n-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methyl]ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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