CID 44573098

Chembl493312

Structural Information

Molecular Formula
C29H36N8
SMILES
CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C6=NNN=N6)C7=CC=CC=C7
InChI
InChI=1S/C29H36N8/c1-21-30-26-9-5-6-10-27(26)37(21)25-19-23-11-12-24(20-25)36(23)18-15-29(22-7-3-2-4-8-22)13-16-35(17-14-29)28-31-33-34-32-28/h2-10,23-25H,11-20H2,1H3,(H,31,32,33,34)/t23-,24+,25?
InChIKey
JQOORFUSHXGUAK-XMGLRAKGSA-N
Compound name
2-methyl-1-[(1R,5S)-8-[2-[4-phenyl-1-(2H-tetrazol-5-yl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.3063 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.31358 216.1
[M+Na]+ 519.29552 221.0
[M-H]- 495.29902 220.9
[M+NH4]+ 514.34012 220.0
[M+K]+ 535.26946 211.3
[M+H-H2O]+ 479.30356 200.0
[M+HCOO]- 541.30450 220.3
[M+CH3COO]- 555.32015 219.6
[M+Na-2H]- 517.28097 208.7
[M]+ 496.30575 210.6
[M]- 496.30685 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.