CID 6474885

3-allyl-9-hydroxy-1-(hydroxymethyl)-5-[(e)-styryl]-3-azabicyclo[3.3.1]nonan-7-one

Structural Information

Molecular Formula
C20H25NO3
SMILES
C=CCN1CC2(CC(=O)CC(C1)(C2O)/C=C/C3=CC=CC=C3)CO
InChI
InChI=1S/C20H25NO3/c1-2-10-21-13-19(9-8-16-6-4-3-5-7-16)11-17(23)12-20(14-21,15-22)18(19)24/h2-9,18,22,24H,1,10-15H2/b9-8+
InChIKey
JEVOYOUBGWDBOO-CMDGGOBGSA-N
Compound name
9-hydroxy-1-(hydroxymethyl)-5-[(E)-2-phenylethenyl]-3-prop-2-enyl-3-azabicyclo[3.3.1]nonan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 180.5
[M+Na]+ 350.17266 185.8
[M-H]- 326.17616 181.2
[M+NH4]+ 345.21726 197.0
[M+K]+ 366.14660 179.4
[M+H-H2O]+ 310.18070 172.8
[M+HCOO]- 372.18164 191.8
[M+CH3COO]- 386.19729 204.3
[M+Na-2H]- 348.15811 183.8
[M]+ 327.18289 176.1
[M]- 327.18399 176.1
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.