CID 86576885

Dihydroxy(trimethyl)[?]dione

Structural Information

Molecular Formula
C15H20O6
SMILES
C[C@]12CC[C@]3(C1(CC(=O)O2)[C@@H]([C@]4([C@]3(COC4=O)C)C)O)O
InChI
InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13-,14?,15+/m1/s1
InChIKey
QMZMARJPDZSGFF-BVKBQXOLSA-N
Compound name
(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12598 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 158.4
[M+Na]+ 319.11520 169.5
[M-H]- 295.11870 164.9
[M+NH4]+ 314.15980 188.5
[M+K]+ 335.08914 166.9
[M+H-H2O]+ 279.12324 160.8
[M+HCOO]- 341.12418 172.4
[M+CH3COO]- 355.13983 171.6
[M+Na-2H]- 317.10065 163.7
[M]+ 296.12543 162.0
[M]- 296.12653 162.0
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

No patent data available for this compound.