CID 156581090

Refchem:927755

Structural Information

Molecular Formula
C15H18O4
SMILES
C/C=C/C=C/C1=CC2=CC(=O)[C@@]([C@@H]([C@H]2CO1)O)(C)O
InChI
InChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-8,12,14,17-18H,9H2,1-2H3/b4-3+,6-5+/t12-,14+,15+/m0/s1
InChIKey
PGSWVIXMIVWZHN-ARDXBRQQSA-N
Compound name
(7S,8R,8aR)-7,8-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-8,8a-dihydro-1H-isochromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 158.2
[M+Na]+ 285.109718 166.2
[M-H]- 261.113224 160.7
[M+NH4]+ 280.154323 176.0
[M+K]+ 301.083658 162.7
[M+H-H2O]+ 245.117760 153.3
[M+HCOO]- 307.118701 173.8
[M+CH3COO]- 321.134351 192.0
[M+Na-2H]- 283.095166 162.3
[M]+ 262.11995142 157.3
[M]- 262.12104858 157.3
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.