CID 6483250

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

Structural Information

Molecular Formula
C38H35ClFN7O2
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)N7CCCC7)C8=CC(=C(C=C8)F)Cl
InChI
InChI=1S/C38H35ClFN7O2/c39-32-21-25(11-16-33(32)40)31-15-10-27(38(48)46-18-4-5-19-46)20-28(31)23-49-30-13-8-24(9-14-30)37-41-34-22-26(36-42-44-45-43-36)12-17-35(34)47(37)29-6-2-1-3-7-29/h8-17,20-22,29H,1-7,18-19,23H2,(H,42,43,44,45)
InChIKey
QLCMRPNCKMTDLK-UHFFFAOYSA-N
Compound name
[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.2525 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.25978 248.1
[M+Na]+ 698.24172 252.1
[M-H]- 674.24522 259.4
[M+NH4]+ 693.28632 242.8
[M+K]+ 714.21566 241.3
[M+H-H2O]+ 658.24976 230.4
[M+HCOO]- 720.25070 249.0
[M+CH3COO]- 734.26635 249.6
[M+Na-2H]- 696.22717 235.5
[M]+ 675.25195 245.3
[M]- 675.25305 245.3
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.