CID 6483249

[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholino-methanone

Structural Information

Molecular Formula
C38H35ClFN7O3
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)N7CCOCC7)C8=CC(=C(C=C8)F)Cl
InChI
InChI=1S/C38H35ClFN7O3/c39-32-21-25(9-14-33(32)40)31-13-8-27(38(48)46-16-18-49-19-17-46)20-28(31)23-50-30-11-6-24(7-12-30)37-41-34-22-26(36-42-44-45-43-36)10-15-35(34)47(37)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,42,43,44,45)
InChIKey
IZHNLFWDQIYJJM-UHFFFAOYSA-N
Compound name
[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.2474 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.25468 253.5
[M+Na]+ 714.23662 256.8
[M-H]- 690.24012 263.7
[M+NH4]+ 709.28122 244.0
[M+K]+ 730.21056 247.0
[M+H-H2O]+ 674.24466 234.3
[M+HCOO]- 736.24560 250.9
[M+CH3COO]- 750.26125 253.8
[M+Na-2H]- 712.22207 243.1
[M]+ 691.24685 249.6
[M]- 691.24795 249.6
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.