CID 6483230

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

Structural Information

Molecular Formula
C43H37ClFN7O5
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(=C(C=C8)F)Cl
InChI
InChI=1S/C43H37ClFN7O5/c44-35-22-27(11-18-36(35)45)34-17-10-29(42(54)47-38(43(55)56)20-25-6-13-32(53)14-7-25)21-30(34)24-57-33-15-8-26(9-16-33)41-46-37-23-28(40-48-50-51-49-40)12-19-39(37)52(41)31-4-2-1-3-5-31/h6-19,21-23,31,38,53H,1-5,20,24H2,(H,47,54)(H,55,56)(H,48,49,50,51)
InChIKey
QQZKNBZXJKIKFT-UHFFFAOYSA-N
Compound name
2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.25287 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.26015 257.4
[M+Na]+ 808.24209 258.1
[M-H]- 784.24559 267.7
[M+NH4]+ 803.28669 245.4
[M+K]+ 824.21603 250.0
[M+H-H2O]+ 768.25013 241.0
[M+HCOO]- 830.25107 256.8
[M+CH3COO]- 844.26672 256.8
[M+Na-2H]- 806.22754 250.0
[M]+ 785.25232 256.5
[M]- 785.25342 256.5
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.