CID 6483220

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

Structural Information

Molecular Formula
C37H32N6O5
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=C/C(=O)O
InChI
InChI=1S/C37H32N6O5/c44-34(45)19-8-23-6-9-24(10-7-23)31-17-13-27(37(46)47)20-28(31)22-48-30-15-11-25(12-16-30)36-38-32-21-26(35-39-41-42-40-35)14-18-33(32)43(36)29-4-2-1-3-5-29/h6-21,29H,1-5,22H2,(H,44,45)(H,46,47)(H,39,40,41,42)/b19-8+
InChIKey
XURJBJAXVJYATB-UFWORHAWSA-N
Compound name
4-[4-[(E)-2-carboxyethenyl]phenyl]-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.2434 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.25068 242.5
[M+Na]+ 663.23262 244.6
[M-H]- 639.23612 251.3
[M+NH4]+ 658.27722 235.5
[M+K]+ 679.20656 235.7
[M+H-H2O]+ 623.24066 227.7
[M+HCOO]- 685.24160 248.1
[M+CH3COO]- 699.25725 244.0
[M+Na-2H]- 661.21807 235.8
[M]+ 640.24285 239.5
[M]- 640.24395 239.5
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.