CID 59654

9-benzyl-3-p-tolyl-3-granatanol

Structural Information

Molecular Formula
C22H27NO
SMILES
CC1=CC=C(C=C1)OC2CC3CCCC(C2)N3CC4=CC=CC=C4
InChI
InChI=1S/C22H27NO/c1-17-10-12-21(13-11-17)24-22-14-19-8-5-9-20(15-22)23(19)16-18-6-3-2-4-7-18/h2-4,6-7,10-13,19-20,22H,5,8-9,14-16H2,1H3
InChIKey
MNXQDSVXDDQGHM-UHFFFAOYSA-N
Compound name
9-benzyl-3-(4-methylphenoxy)-9-azabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.20926 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.216536 179.5
[M+Na]+ 344.198478 182.9
[M-H]- 320.201984 185.3
[M+NH4]+ 339.243083 193.0
[M+K]+ 360.172418 177.1
[M+H-H2O]+ 304.206520 168.7
[M+HCOO]- 366.207461 193.4
[M+CH3COO]- 380.223111 187.9
[M+Na-2H]- 342.183926 182.2
[M]+ 321.20871142 174.7
[M]- 321.20980858 174.7
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.