CID 6483259

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

Structural Information

Molecular Formula
C36H31ClFN7O4
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)NCC(=O)O)C7=CC(=C(C=C7)F)Cl
InChI
InChI=1S/C36H31ClFN7O4/c37-29-17-22(9-14-30(29)38)28-13-8-24(36(48)39-19-33(46)47)16-25(28)20-49-27-11-6-21(7-12-27)35-40-31-18-23(34-41-43-44-42-34)10-15-32(31)45(35)26-4-2-1-3-5-26/h6-18,26H,1-5,19-20H2,(H,39,48)(H,46,47)(H,41,42,43,44)
InChIKey
MIQMTCYWCBAXOY-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.211 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.21828 246.6
[M+Na]+ 702.20022 250.5
[M-H]- 678.20372 255.5
[M+NH4]+ 697.24482 239.9
[M+K]+ 718.17416 241.1
[M+H-H2O]+ 662.20826 230.5
[M+HCOO]- 724.20920 249.4
[M+CH3COO]- 738.22485 248.3
[M+Na-2H]- 700.18567 240.3
[M]+ 679.21045 246.4
[M]- 679.21155 246.4
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.