PubChemLite - Chembl171287 (C30H32N4O)

Structural Information

Molecular Formula

SMILES

C1CCC2C(C1)NC(=N2)C3=CC=C(C=C3)C4=CC=C(O4)C5=CC=C(C=C5)C6=NC7CCCCC7N6

InChI

InChI=1S/C30H32N4O/c1-2-6-24-23(5-1)31-29(32-24)21-13-9-19(10-14-21)27-17-18-28(35-27)20-11-15-22(16-12-20)30-33-25-7-3-4-8-26(25)34-30/h9-18,23-26H,1-8H2,(H,31,32)(H,33,34)

InChIKey

ZGJGWFQQOVEGLB-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

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]+	465.26488	207.0
[M+Na]+	487.24682	210.0
[M-H]-	463.25032	216.8
[M+NH4]+	482.29142	213.0
[M+K]+	503.22076	201.7
[M+H-H2O]+	447.25486	195.4
[M+HCOO]-	509.25580	214.1
[M+CH3COO]-	523.27145	212.2
[M+Na-2H]-	485.23227	198.3
[M]+	464.25705	198.1
[M]-	464.25815	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.26488

207.0

[M+Na]+

487.24682

210.0

[M-H]-

463.25032

216.8

[M+NH4]+

482.29142

213.0

[M+K]+

503.22076

201.7

[M+H-H2O]+

447.25486

195.4

[M+HCOO]-

509.25580

214.1

[M+CH3COO]-

523.27145

212.2

[M+Na-2H]-

485.23227

198.3

[M]+

464.25705

198.1

[M]-

464.25815

198.1

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

Chembl171287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe