CID 162663272

Chembl4779933

Structural Information

Molecular Formula
C15H16O5
SMILES
C[C@]\1(C[C@@H]2C=C(C[C@H]3[C@H](/C=C1)C(=C)C(=O)O3)C(=O)O2)O
InChI
InChI=1S/C15H16O5/c1-8-11-3-4-15(2,18)7-10-5-9(14(17)19-10)6-12(11)20-13(8)16/h3-5,10-12,18H,1,6-7H2,2H3/b4-3+/t10-,11+,12-,15-/m0/s1
InChIKey
DIOKUCNWNFHLAB-NRGWLUSISA-N
Compound name
(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.09976 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 155.2
[M+Na]+ 299.08898 164.8
[M-H]- 275.09248 157.4
[M+NH4]+ 294.13358 174.2
[M+K]+ 315.06292 163.9
[M+H-H2O]+ 259.09702 156.5
[M+HCOO]- 321.09796 170.5
[M+CH3COO]- 335.11361 192.9
[M+Na-2H]- 297.07443 157.9
[M]+ 276.09921 155.0
[M]- 276.10031 155.0
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.