CID 85140086

Phytocassane b

Structural Information

Molecular Formula
C20H30O4
SMILES
CC1C2CCC3C(C(C(C(C3(C2C(=O)C=C1C=C)C)O)O)O)(C)C
InChI
InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3
InChIKey
XFRCVLKGZMPUFQ-UHFFFAOYSA-N
Compound name
2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 178.2
[M+Na]+ 357.20364 185.8
[M-H]- 333.20714 179.1
[M+NH4]+ 352.24824 197.1
[M+K]+ 373.17758 180.7
[M+H-H2O]+ 317.21168 174.2
[M+HCOO]- 379.21262 185.9
[M+CH3COO]- 393.22827 211.0
[M+Na-2H]- 355.18909 177.5
[M]+ 334.21387 173.9
[M]- 334.21497 173.9
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.