CID 401312

Chembl171287

Structural Information

Molecular Formula
C30H32N4O
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

compound 2d structure
1
Annotation Hits

3
References

128
Patents

464.2576 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.