CID 131751906

3alpha-hydroxyoreadone

Structural Information

Molecular Formula
C14H20O4
SMILES
CC1(C2CC=C3COC(C3C2C(=O)CC1O)O)C
InChI
InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3
InChIKey
QWJVXAZUVABFEO-UHFFFAOYSA-N
Compound name
1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.13615 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 155.7
[M+Na]+ 275.12537 163.4
[M-H]- 251.12887 158.9
[M+NH4]+ 270.16997 176.6
[M+K]+ 291.09931 160.7
[M+H-H2O]+ 235.13341 151.9
[M+HCOO]- 297.13435 168.5
[M+CH3COO]- 311.15000 191.6
[M+Na-2H]- 273.11082 158.1
[M]+ 252.13560 152.9
[M]- 252.13670 152.9
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.