CID 52658

3-azabicyclo(3.2.2)nonane-3-propanol, alpha-(p-butylphenyl)-alpha-phenyl-, hydrochloride

Structural Information

Molecular Formula
C27H37NO
SMILES
CCCCC1=CC=C(C=C1)C(CCN2CC3CCC(C2)CC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C27H37NO/c1-2-3-7-22-14-16-26(17-15-22)27(29,25-8-5-4-6-9-25)18-19-28-20-23-10-11-24(21-28)13-12-23/h4-6,8-9,14-17,23-24,29H,2-3,7,10-13,18-21H2,1H3
InChIKey
JMKRNOIPONXWSL-UHFFFAOYSA-N
Compound name
3-(3-azabicyclo[3.2.2]nonan-3-yl)-1-(4-butylphenyl)-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.2875 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.29478 204.1
[M+Na]+ 414.27672 208.8
[M-H]- 390.28022 207.0
[M+NH4]+ 409.32132 217.1
[M+K]+ 430.25066 203.1
[M+H-H2O]+ 374.28476 202.4
[M+HCOO]- 436.28570 210.3
[M+CH3COO]- 450.30135 209.4
[M+Na-2H]- 412.26217 209.4
[M]+ 391.28695 202.1
[M]- 391.28805 202.1
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.