CID 6483226

2-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C43H39N7O6
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)NC(CC7=CC=C(C=C7)O)C(=O)O)C8=CC(=CC=C8)O
InChI
InChI=1S/C43H39N7O6/c51-33-15-9-26(10-16-33)21-38(43(54)55)45-42(53)30-13-19-36(28-5-4-8-34(52)23-28)31(22-30)25-56-35-17-11-27(12-18-35)41-44-37-24-29(40-46-48-49-47-40)14-20-39(37)50(41)32-6-2-1-3-7-32/h4-5,8-20,22-24,32,38,51-52H,1-3,6-7,21,25H2,(H,45,53)(H,54,55)(H,46,47,48,49)
InChIKey
WJFGAISIFVLDKH-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.2962 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.30348 247.8
[M+Na]+ 772.28542 245.9
[M-H]- 748.28892 258.3
[M+NH4]+ 767.33002 235.3
[M+K]+ 788.25936 239.4
[M+H-H2O]+ 732.29346 233.0
[M+HCOO]- 794.29440 251.1
[M+CH3COO]- 808.31005 247.2
[M+Na-2H]- 770.27087 242.4
[M]+ 749.29565 244.0
[M]- 749.29675 244.0
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.