CID 74413537

Phytocassane a

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1C2CCC3C(C(=O)C(CC3(C2C(=O)C=C1C=C)C)O)(C)C
InChI
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3
InChIKey
XVEOIKIXOSKAFL-UHFFFAOYSA-N
Compound name
7-ethenyl-3-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

2
Patents

316.20386 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 172.3
[M+Na]+ 339.19308 180.3
[M-H]- 315.19658 175.8
[M+NH4]+ 334.23768 193.1
[M+K]+ 355.16702 175.3
[M+H-H2O]+ 299.20112 167.3
[M+HCOO]- 361.20206 183.3
[M+CH3COO]- 375.21771 211.0
[M+Na-2H]- 337.17853 172.8
[M]+ 316.20331 168.8
[M]- 316.20441 168.8
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.