CID 6483289

Benzamide, n-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)-

Structural Information

Molecular Formula
C35H34N8O3S
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)NCCC(=O)N)C7=CSC=C7
InChI
InChI=1S/C35H34N8O3S/c36-32(44)14-16-37-35(45)24-8-12-29(25-15-17-47-21-25)26(18-24)20-46-28-10-6-22(7-11-28)34-38-30-19-23(33-39-41-42-40-33)9-13-31(30)43(34)27-4-2-1-3-5-27/h6-13,15,17-19,21,27H,1-5,14,16,20H2,(H2,36,44)(H,37,45)(H,39,40,41,42)
InChIKey
OPWHDCBROPDDFN-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.24744 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.25472 233.1
[M+Na]+ 669.23666 237.5
[M-H]- 645.24016 246.0
[M+NH4]+ 664.28126 230.7
[M+K]+ 685.21060 229.8
[M+H-H2O]+ 629.24470 222.6
[M+HCOO]- 691.24564 243.2
[M+CH3COO]- 705.26129 237.3
[M+Na-2H]- 667.22211 228.0
[M]+ 646.24689 235.0
[M]- 646.24799 235.0
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.