CID 167309

Neoanisatin

Structural Information

Molecular Formula
C15H20O7
SMILES
C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O
InChI
InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1
InChIKey
OHFIOPJOZFMKFF-HIIDGFEESA-N
Compound name
(1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

312.1209 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12818 163.6
[M+Na]+ 335.11012 170.6
[M-H]- 311.11362 167.7
[M+NH4]+ 330.15472 179.4
[M+K]+ 351.08406 172.4
[M+H-H2O]+ 295.11816 158.0
[M+HCOO]- 357.11910 170.7
[M+CH3COO]- 371.13475 202.1
[M+Na-2H]- 333.09557 170.1
[M]+ 312.12035 172.5
[M]- 312.12145 172.5
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.