CID 6483214

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

Structural Information

Molecular Formula
C34H29N7O5
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)[N+](=O)[O-]
InChI
InChI=1S/C34H29N7O5/c42-34(43)24-10-16-29(21-6-12-27(13-7-21)41(44)45)25(18-24)20-46-28-14-8-22(9-15-28)33-35-30-19-23(32-36-38-39-37-32)11-17-31(30)40(33)26-4-2-1-3-5-26/h6-19,26H,1-5,20H2,(H,42,43)(H,36,37,38,39)
InChIKey
KVTVEYVVVHDCLE-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-nitrophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.223 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.23028 233.3
[M+Na]+ 638.21222 233.7
[M-H]- 614.21572 243.5
[M+NH4]+ 633.25682 226.8
[M+K]+ 654.18616 221.6
[M+H-H2O]+ 598.22026 221.6
[M+HCOO]- 660.22120 242.0
[M+CH3COO]- 674.23685 250.6
[M+Na-2H]- 636.19767 232.9
[M]+ 615.22245 228.1
[M]- 615.22355 228.1
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.