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]+ 337.23735 182.8
[M+Na]+ 359.21929 186.4
[M-H]- 335.22279 184.7
[M+NH4]+ 354.26389 199.0
[M+K]+ 375.19323 183.8
[M+H-H2O]+ 319.22733 178.4
[M+HCOO]- 381.22827 194.1
[M+CH3COO]- 395.24392 215.6
[M+Na-2H]- 357.20474 174.2
[M]+ 336.22952 181.6
[M]- 336.23062 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.