CID 6483215

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

Structural Information

Molecular Formula
C35H32N6O4
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)CO
InChI
InChI=1S/C35H32N6O4/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/h6-19,28,42H,1-5,20-21H2,(H,43,44)(H,37,38,39,40)
InChIKey
VWEJQRCJDSGQNB-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2485 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.25578 235.2
[M+Na]+ 623.23772 238.6
[M-H]- 599.24122 244.1
[M+NH4]+ 618.28232 230.2
[M+K]+ 639.21166 229.2
[M+H-H2O]+ 583.24576 220.2
[M+HCOO]- 645.24670 242.0
[M+CH3COO]- 659.26235 237.7
[M+Na-2H]- 621.22317 229.7
[M]+ 600.24795 232.3
[M]- 600.24905 232.3
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.