CID 6483292

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

Structural Information

Molecular Formula
C36H35N7O2S
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=CSC=C8
InChI
InChI=1S/C36H35N7O2S/c44-36(42-17-4-5-18-42)26-10-14-31(27-16-19-46-23-27)28(20-26)22-45-30-12-8-24(9-13-30)35-37-32-21-25(34-38-40-41-39-34)11-15-33(32)43(35)29-6-2-1-3-7-29/h8-16,19-21,23,29H,1-7,17-18,22H2,(H,38,39,40,41)
InChIKey
JEYMLFVOBLXPTA-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylphenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.2573 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.26458 230.2
[M+Na]+ 652.24652 236.0
[M-H]- 628.25002 245.5
[M+NH4]+ 647.29112 229.9
[M+K]+ 668.22046 228.4
[M+H-H2O]+ 612.25456 219.8
[M+HCOO]- 674.25550 237.7
[M+CH3COO]- 688.27115 235.0
[M+Na-2H]- 650.23197 218.2
[M]+ 629.25675 230.7
[M]- 629.25785 230.7
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.