CID 85169423

Phytocassane e

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1C2CCC3C(C(=O)CC(C3(C2C(=O)C=C1C=C)C)O)(C)C
InChI
InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3
InChIKey
MMRGGLJWHXYKLZ-UHFFFAOYSA-N
Compound name
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

316.20386 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.2
[M+Na]+ 339.19308 187.2
[M+NH4]+ 334.23768 186.9
[M+K]+ 355.16702 176.5
[M-H]- 315.19658 178.1
[M+Na-2H]- 337.17853 179.2
[M]+ 316.20331 178.5
[M]- 316.20441 178.5
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