CID 6483229

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

Structural Information

Molecular Formula
C37H33ClFN7O4
SMILES
CC(C(=O)O)NC(=O)C1=CC(=C(C=C1)C2=CC(=C(C=C2)F)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C37H33ClFN7O4/c1-21(37(48)49)40-36(47)25-9-14-29(23-10-15-31(39)30(38)18-23)26(17-25)20-50-28-12-7-22(8-13-28)35-41-32-19-24(34-42-44-45-43-34)11-16-33(32)46(35)27-5-3-2-4-6-27/h7-19,21,27H,2-6,20H2,1H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKey
QMVLAAAIBCVPHT-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.2267 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.23398 248.4
[M+Na]+ 716.21592 251.5
[M-H]- 692.21942 257.4
[M+NH4]+ 711.26052 241.2
[M+K]+ 732.18986 242.7
[M+H-H2O]+ 676.22396 232.7
[M+HCOO]- 738.22490 250.2
[M+CH3COO]- 752.24055 249.8
[M+Na-2H]- 714.20137 241.2
[M]+ 693.22615 248.3
[M]- 693.22725 248.3
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.