CID 6483236

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

Structural Information

Molecular Formula
C39H40N8O5
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NCCC(=O)N)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7)OC
InChI
InChI=1S/C39H40N8O5/c1-50-34-17-12-25(22-35(34)51-2)31-15-10-27(39(49)41-19-18-36(40)48)20-28(31)23-52-30-13-8-24(9-14-30)38-42-32-21-26(37-43-45-46-44-37)11-16-33(32)47(38)29-6-4-3-5-7-29/h8-17,20-22,29H,3-7,18-19,23H2,1-2H3,(H2,40,48)(H,41,49)(H,43,44,45,46)
InChIKey
XWKQYAPWAJEKPZ-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.3122 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31948 251.3
[M+Na]+ 723.30142 252.0
[M-H]- 699.30492 262.3
[M+NH4]+ 718.34602 242.9
[M+K]+ 739.27536 245.1
[M+H-H2O]+ 683.30946 235.9
[M+HCOO]- 745.31040 260.5
[M+CH3COO]- 759.32605 252.6
[M+Na-2H]- 721.28687 246.2
[M]+ 700.31165 251.5
[M]- 700.31275 251.5
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.