CID 24779696

1-deoxo-1,10-dehydrosalvinorin a

Structural Information

Molecular Formula
C23H28O7
SMILES
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3(C2=C1)C)C4=COC=C4)C)C(=O)OC
InChI
InChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3/t15-,16-,17-,18-,22-,23-/m0/s1
InChIKey
LGPPYXADNWRSLF-MPQCOTKXSA-N
Compound name
methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

240
References

2
Patents

416.1835 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19078 195.2
[M+Na]+ 439.17272 204.2
[M+NH4]+ 434.21732 203.8
[M+K]+ 455.14666 198.5
[M-H]- 415.17622 199.4
[M+Na-2H]- 437.15817 197.3
[M]+ 416.18295 197.7
[M]- 416.18405 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe