CID 85233059

9alpha-(3-methylbutanoyloxy)-4s-hydroxy-10(14)-oplopen-3-one

Structural Information

Molecular Formula
C20H32O4
SMILES
CC(C)CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)O)C(C)C
InChI
InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3
InChIKey
RJNJFKDVPIFVPQ-UHFFFAOYSA-N
Compound name
[1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 182.8
[M+Na]+ 359.219288 186.4
[M-H]- 335.222794 184.7
[M+NH4]+ 354.263893 199.0
[M+K]+ 375.193228 183.8
[M+H-H2O]+ 319.227330 178.4
[M+HCOO]- 381.228271 194.1
[M+CH3COO]- 395.243921 215.6
[M+Na-2H]- 357.204736 174.2
[M]+ 336.22952142 181.6
[M]- 336.23061858 181.6
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.