CID 44257382

3'-methoxyisosativanone

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=CC2=C(C=C1)C(=O)C(CO2)C3=C(C(=C(C=C3)OC)OC)O
InChI
InChI=1S/C18H18O6/c1-21-10-4-5-12-15(8-10)24-9-13(16(12)19)11-6-7-14(22-2)18(23-3)17(11)20/h4-8,13,20H,9H2,1-3H3
InChIKey
ZBQLNLXUUBOEOZ-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-3,4-dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 173.4
[M+Na]+ 353.09957 182.3
[M-H]- 329.10307 181.1
[M+NH4]+ 348.14417 186.7
[M+K]+ 369.07351 181.0
[M+H-H2O]+ 313.10761 165.3
[M+HCOO]- 375.10855 192.0
[M+CH3COO]- 389.12420 209.4
[M+Na-2H]- 351.08502 176.9
[M]+ 330.10980 178.9
[M]- 330.11090 178.9
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.