CID 6483211

[1,1'-biphenyl]-4-carboxylic acid, 2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4'-formyl-

Structural Information

Molecular Formula
C35H30N6O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC=C(C=C7)C=O
InChI
InChI=1S/C35H30N6O4/c42-20-22-6-8-23(9-7-22)30-16-12-26(35(43)44)18-27(30)21-45-29-14-10-24(11-15-29)34-36-31-19-25(33-37-39-40-38-33)13-17-32(31)41(34)28-4-2-1-3-5-28/h6-20,28H,1-5,21H2,(H,43,44)(H,37,38,39,40)
InChIKey
IDAIXWUVJBHUBN-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-formylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.23285 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.24013 236.9
[M+Na]+ 621.22207 241.0
[M-H]- 597.22557 246.9
[M+NH4]+ 616.26667 232.4
[M+K]+ 637.19601 231.5
[M+H-H2O]+ 581.23011 221.4
[M+HCOO]- 643.23105 245.1
[M+CH3COO]- 657.24670 239.9
[M+Na-2H]- 619.20752 231.3
[M]+ 598.23230 234.7
[M]- 598.23340 234.7
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.