CID 3047940

63869-38-5

Structural Information

Molecular Formula
C18H23NO4
SMILES
CC(=O)O[C@@H]1[C@@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)OC(=O)C
InChI
InChI=1S/C18H23NO4/c1-11(20)22-14-6-5-13-9-16-17(23-12(2)21)18(3,15(13)10-14)7-8-19(16)4/h5-6,10,16-17H,7-9H2,1-4H3/t16-,17+,18-/m0/s1
InChIKey
FRCBKCDWVXJTJM-KSZLIROESA-N
Compound name
[(1S,9S,13S)-4-acetyloxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 174.8
[M+Na]+ 340.15194 185.9
[M+NH4]+ 335.19654 183.6
[M+K]+ 356.12588 178.2
[M-H]- 316.15544 175.1
[M+Na-2H]- 338.13739 177.0
[M]+ 317.16217 176.5
[M]- 317.16327 176.5
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.