CID 85101333

Phytocassane c

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1C2CCC3C(C(CC(C3(C2C(=O)C=C1C=C)C)O)O)(C)C
InChI
InChI=1S/C20H30O3/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/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3
InChIKey
YQESGDRIAQDEQE-UHFFFAOYSA-N
Compound name
2-ethenyl-5,7-dihydroxy-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

318.21948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 175.2
[M+Na]+ 341.20870 182.5
[M-H]- 317.21220 177.2
[M+NH4]+ 336.25330 195.3
[M+K]+ 357.18264 177.3
[M+H-H2O]+ 301.21674 170.5
[M+HCOO]- 363.21768 184.4
[M+CH3COO]- 377.23333 209.4
[M+Na-2H]- 339.19415 175.1
[M]+ 318.21893 170.6
[M]- 318.22003 170.6
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.