CID 59653

102585-81-9

Structural Information

Molecular Formula
C23H27NO3
SMILES
C1CC2CC(CC(C1)N2CC3COC4=CC=CC=C4O3)(C5=CC=CC=C5)O
InChI
InChI=1S/C23H27NO3/c25-23(17-7-2-1-3-8-17)13-18-9-6-10-19(14-23)24(18)15-20-16-26-21-11-4-5-12-22(21)27-20/h1-5,7-8,11-12,18-20,25H,6,9-10,13-16H2
InChIKey
KTMZFYSWBIJTHZ-UHFFFAOYSA-N
Compound name
9-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.20638 187.5
[M+Na]+ 388.18832 190.7
[M-H]- 364.19182 193.8
[M+NH4]+ 383.23292 198.3
[M+K]+ 404.16226 187.3
[M+H-H2O]+ 348.19636 175.7
[M+HCOO]- 410.19730 194.8
[M+CH3COO]- 424.21295 194.6
[M+Na-2H]- 386.17377 191.9
[M]+ 365.19855 181.5
[M]- 365.19965 181.5
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.