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]+ 318.169996 173.8
[M+Na]+ 340.151938 180.6
[M-H]- 316.155444 175.7
[M+NH4]+ 335.196543 191.7
[M+K]+ 356.125878 178.2
[M+H-H2O]+ 300.159980 166.7
[M+HCOO]- 362.160921 186.5
[M+CH3COO]- 376.176571 210.2
[M+Na-2H]- 338.137386 176.9
[M]+ 317.16217142 175.9
[M]- 317.16326858 175.9
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.