CID 188456

Ineketone

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C
InChI
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
InChIKey
BWRPYSJNBVBIRP-FLFBIERCSA-N
Compound name
(4aS,4bS,5S,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

99
Patents

318.21948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 175.4
[M+Na]+ 341.20870 185.0
[M+NH4]+ 336.25330 188.7
[M+K]+ 357.18264 171.4
[M-H]- 317.21220 176.8
[M+Na-2H]- 339.19415 181.5
[M]+ 318.21893 177.7
[M]- 318.22003 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe