CID 128563

Salvinorin a

Structural Information

Molecular Formula
C23H28O8
SMILES
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC
InChI
InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChIKey
OBSYBRPAKCASQB-AGQYDFLVSA-N
Compound name
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

259
References

2565
Patents

432.1784 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18568 197.1
[M+Na]+ 455.16762 205.0
[M+NH4]+ 450.21222 204.7
[M+K]+ 471.14156 200.3
[M-H]- 431.17112 200.3
[M+Na-2H]- 453.15307 197.8
[M]+ 432.17785 199.1
[M]- 432.17895 199.1
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