CID 6483234

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

Structural Information

Molecular Formula
C45H43N7O7
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8)OC
InChI
InChI=1S/C45H43N7O7/c1-57-40-21-14-29(25-41(40)58-2)36-19-12-31(44(54)47-38(45(55)56)22-27-8-15-34(53)16-9-27)23-32(36)26-59-35-17-10-28(11-18-35)43-46-37-24-30(42-48-50-51-49-42)13-20-39(37)52(43)33-6-4-3-5-7-33/h8-21,23-25,33,38,53H,3-7,22,26H2,1-2H3,(H,47,54)(H,55,56)(H,48,49,50,51)
InChIKey
TYOWZOKFSSIHGZ-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.3224 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.32968 258.9
[M+Na]+ 816.31162 256.6
[M-H]- 792.31512 270.5
[M+NH4]+ 811.35622 245.2
[M+K]+ 832.28556 251.6
[M+H-H2O]+ 776.31966 243.4
[M+HCOO]- 838.32060 262.8
[M+CH3COO]- 852.33625 258.0
[M+Na-2H]- 814.29707 243.7
[M]+ 793.32185 258.4
[M]- 793.32295 258.4
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.