CID 6483262

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

Structural Information

Molecular Formula
C40H41N7O4
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)N3CCCC3)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8)OC
InChI
InChI=1S/C40H41N7O4/c1-49-36-19-14-27(24-37(36)50-2)33-17-12-29(40(48)46-20-6-7-21-46)22-30(33)25-51-32-15-10-26(11-16-32)39-41-34-23-28(38-42-44-45-43-38)13-18-35(34)47(39)31-8-4-3-5-9-31/h10-19,22-24,31H,3-9,20-21,25H2,1-2H3,(H,42,43,44,45)
InChIKey
RWOXMGYLKIIOOS-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.322 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.32928 248.0
[M+Na]+ 706.31122 249.4
[M-H]- 682.31472 260.8
[M+NH4]+ 701.35582 241.2
[M+K]+ 722.28516 241.3
[M+H-H2O]+ 666.31926 232.1
[M+HCOO]- 728.32020 253.8
[M+CH3COO]- 742.33585 249.5
[M+Na-2H]- 704.29667 236.5
[M]+ 683.32145 246.1
[M]- 683.32255 246.1
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.