CID 145944476

Chebi:146012

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)OC(=C3)CC(=O)OC
InChI
InChI=1S/C17H14O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-6,18,20H,7H2,1-2H3
InChIKey
MPGOVJDYMMGUQB-UHFFFAOYSA-N
Compound name
methyl 2-(9,10-dihydroxy-7-methoxy-1-oxobenzo[g]isochromen-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07394 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.081216 169.4
[M+Na]+ 353.063158 180.9
[M-H]- 329.066664 174.6
[M+NH4]+ 348.107763 183.4
[M+K]+ 369.037098 179.3
[M+H-H2O]+ 313.071200 162.1
[M+HCOO]- 375.072141 188.7
[M+CH3COO]- 389.087791 207.2
[M+Na-2H]- 351.048606 175.5
[M]+ 330.07339142 178.4
[M]- 330.07448858 178.4
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.