CID 3008663

Methyl 1-benzyl-2-(3,4-dibenzyloxyphenyl)benzimidazole-5-carboxylate

Structural Information

Molecular Formula
C36H30N2O4
SMILES
COC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C36H30N2O4/c1-40-36(39)30-17-19-32-31(21-30)37-35(38(32)23-26-11-5-2-6-12-26)29-18-20-33(41-24-27-13-7-3-8-14-27)34(22-29)42-25-28-15-9-4-10-16-28/h2-22H,23-25H2,1H3
InChIKey
YESYCRTUAPGHOK-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.2206 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.22788 239.8
[M+Na]+ 577.20982 245.1
[M-H]- 553.21332 252.9
[M+NH4]+ 572.25442 242.1
[M+K]+ 593.18376 237.5
[M+H-H2O]+ 537.21786 224.3
[M+HCOO]- 599.21880 257.7
[M+CH3COO]- 613.23445 245.7
[M+Na-2H]- 575.19527 238.7
[M]+ 554.22005 244.3
[M]- 554.22115 244.3
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.