CID 6483232

[1,1'-biphenyl]-4-carboxamide, n-(3-amino-3-oxopropyl)-3'-chloro-2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4'-fluoro-

Structural Information

Molecular Formula
C37H34ClFN8O3
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)NCCC(=O)N)C7=CC(=C(C=C7)F)Cl
InChI
InChI=1S/C37H34ClFN8O3/c38-30-19-23(9-14-31(30)39)29-13-8-25(37(49)41-17-16-34(40)48)18-26(29)21-50-28-11-6-22(7-12-28)36-42-32-20-24(35-43-45-46-44-35)10-15-33(32)47(36)27-4-2-1-3-5-27/h6-15,18-20,27H,1-5,16-17,21H2,(H2,40,48)(H,41,49)(H,43,44,45,46)
InChIKey
SJYHZXMEOHYBDI-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.2426 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.24988 250.0
[M+Na]+ 715.23182 253.4
[M-H]- 691.23532 259.5
[M+NH4]+ 710.27642 243.2
[M+K]+ 731.20576 243.5
[M+H-H2O]+ 675.23986 233.6
[M+HCOO]- 737.24080 254.4
[M+CH3COO]- 751.25645 251.5
[M+Na-2H]- 713.21727 243.9
[M]+ 692.24205 249.4
[M]- 692.24315 249.4
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.