CID 6483242

[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-(4-hydroxy-1-piperidyl)methanone

Structural Information

Molecular Formula
C39H39N7O4
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)N7CCC(CC7)O)C8=CC(=CC=C8)O
InChI
InChI=1S/C39H39N7O4/c47-31-17-19-45(20-18-31)39(49)28-11-15-34(26-5-4-8-32(48)22-26)29(21-28)24-50-33-13-9-25(10-14-33)38-40-35-23-27(37-41-43-44-42-37)12-16-36(35)46(38)30-6-2-1-3-7-30/h4-5,8-16,21-23,30-31,47-48H,1-3,6-7,17-20,24H2,(H,41,42,43,44)
InChIKey
FXMSBLCNSOWSMY-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.30634 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31362 245.7
[M+Na]+ 692.29556 246.2
[M-H]- 668.29906 255.0
[M+NH4]+ 687.34016 236.1
[M+K]+ 708.26950 236.3
[M+H-H2O]+ 652.30360 229.0
[M+HCOO]- 714.30454 246.7
[M+CH3COO]- 728.32019 245.5
[M+Na-2H]- 690.28101 237.1
[M]+ 669.30579 238.2
[M]- 669.30689 238.2
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.