CID 467788

Salvipimarone

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@]12CCC(=O)C(C1C[C@H](C3=C[C@@](CC(=O)[C@@]23O)(C)C=C)O)(C)C
InChI
InChI=1S/C20H28O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6,10,13-14,21,24H,1,7-9,11H2,2-5H3/t13-,14?,18-,19+,20-/m1/s1
InChIKey
ZBZPCFDHBJLKTD-MTSHUINWSA-N
Compound name
(4aS,4bR,7R,9R)-7-ethenyl-4b,9-dihydroxy-1,1,4a,7-tetramethyl-3,4,6,9,10,10a-hexahydrophenanthrene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.19876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 173.4
[M+Na]+ 355.187978 182.4
[M-H]- 331.191484 175.8
[M+NH4]+ 350.232583 196.5
[M+K]+ 371.161918 177.7
[M+H-H2O]+ 315.196020 169.5
[M+HCOO]- 377.196961 183.0
[M+CH3COO]- 391.212611 209.4
[M+Na-2H]- 353.173426 177.2
[M]+ 332.19821142 170.7
[M]- 332.19930858 170.7
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

No patent data available for this compound.