CID 3047946

63869-41-0

Structural Information

Molecular Formula
C19H25NO4
SMILES
CC[C@@]12CCN([C@H]([C@H]1OC(=O)C)CC3=C2C=C(C=C3)OC(=O)C)C
InChI
InChI=1S/C19H25NO4/c1-5-19-8-9-20(4)17(18(19)24-13(3)22)10-14-6-7-15(11-16(14)19)23-12(2)21/h6-7,11,17-18H,5,8-10H2,1-4H3/t17-,18+,19-/m0/s1
InChIKey
JAXIJALKBGMFCU-OTWHNJEPSA-N
Compound name
[(1S,9S,13S)-4-acetyloxy-1-ethyl-10-methyl-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

331.17834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 178.5
[M+Na]+ 354.16756 184.8
[M-H]- 330.17106 180.1
[M+NH4]+ 349.21216 195.8
[M+K]+ 370.14150 182.2
[M+H-H2O]+ 314.17560 171.1
[M+HCOO]- 376.17654 190.7
[M+CH3COO]- 390.19219 213.2
[M+Na-2H]- 352.15301 181.0
[M]+ 331.17779 180.8
[M]- 331.17889 180.8
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.