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]+ 322.21654 179.5
[M+Na]+ 344.19848 182.9
[M-H]- 320.20198 185.3
[M+NH4]+ 339.24308 193.0
[M+K]+ 360.17242 177.1
[M+H-H2O]+ 304.20652 168.7
[M+HCOO]- 366.20746 193.4
[M+CH3COO]- 380.22311 187.9
[M+Na-2H]- 342.18393 182.2
[M]+ 321.20871 174.7
[M]- 321.20981 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.