CID 394401

Nsc697860

Structural Information

Molecular Formula
C31H30N2O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC5=C(C=C4)N(C(=N5)CC6=CC=CC=C6)C(=O)C7=CC=CC=C7
InChI
InChI=1S/C31H30N2O/c34-30(25-9-5-2-6-10-25)33-28-12-11-26(31-18-22-13-23(19-31)15-24(14-22)20-31)17-27(28)32-29(33)16-21-7-3-1-4-8-21/h1-12,17,22-24H,13-16,18-20H2
InChIKey
DIVXMTQBAPMJPI-UHFFFAOYSA-N
Compound name
[5-(1-adamantyl)-2-benzylbenzimidazol-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.2358 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.24308 197.3
[M+Na]+ 469.22502 198.4
[M-H]- 445.22852 199.4
[M+NH4]+ 464.26962 211.3
[M+K]+ 485.19896 190.2
[M+H-H2O]+ 429.23306 181.8
[M+HCOO]- 491.23400 200.6
[M+CH3COO]- 505.24965 201.7
[M+Na-2H]- 467.21047 201.7
[M]+ 446.23525 196.7
[M]- 446.23635 196.7
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.