CID 42608134

Lmpk12140699

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=O)C(=CC3=O)OC)O
InChI
InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3
InChIKey
KFCYIBRFUHBOJZ-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07394 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 169.2
[M+Na]+ 353.06316 178.7
[M-H]- 329.06666 177.0
[M+NH4]+ 348.10776 182.4
[M+K]+ 369.03710 177.4
[M+H-H2O]+ 313.07120 161.5
[M+HCOO]- 375.07214 187.2
[M+CH3COO]- 389.08779 209.3
[M+Na-2H]- 351.04861 172.0
[M]+ 330.07339 173.5
[M]- 330.07449 173.5
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.