PubChemLite - Schembl14032575 (C31H30N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=C(C=C4)O)C5=CC=CC=N5)N=C2C6=COC=C6

InChI

InChI=1S/C31H30N4O3/c36-25-12-9-21(10-13-25)18-27(26-8-4-5-16-32-26)34-31(37)22-11-14-29-28(19-22)33-30(23-15-17-38-20-23)35(29)24-6-2-1-3-7-24/h4-5,8-17,19-20,24,27,36H,1-3,6-7,18H2,(H,34,37)

InChIKey

IDBZYPCXLKTBRR-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[2-(4-hydroxyphenyl)-1-pyridin-2-ylethyl]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]+	507.23906	217.2
[M+Na]+	529.22100	220.0
[M-H]-	505.22450	229.0
[M+NH4]+	524.26560	220.0
[M+K]+	545.19494	214.0
[M+H-H2O]+	489.22904	204.8
[M+HCOO]-	551.22998	230.8
[M+CH3COO]-	565.24563	223.0
[M+Na-2H]-	527.20645	214.0
[M]+	506.23123	214.9
[M]-	506.23233	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23906

217.2

[M+Na]+

529.22100

220.0

[M-H]-

505.22450

229.0

[M+NH4]+

524.26560

220.0

[M+K]+

545.19494

214.0

[M+H-H2O]+

489.22904

204.8

[M+HCOO]-

551.22998

230.8

[M+CH3COO]-

565.24563

223.0

[M+Na-2H]-

527.20645

214.0

[M]+

506.23123

214.9

[M]-

506.23233

214.9

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

Schembl14032575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe