CID 5464503

1556-70-3

Structural Information

Molecular Formula
C21H13NO8
SMILES
C1=CC(=CN=C1)C(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,23-26H
InChIKey
BZIXWQIWHDSDHR-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

407.06412 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07140 191.6
[M+Na]+ 430.05334 200.8
[M-H]- 406.05684 198.2
[M+NH4]+ 425.09794 197.4
[M+K]+ 446.02728 198.0
[M+H-H2O]+ 390.06138 181.4
[M+HCOO]- 452.06232 206.5
[M+CH3COO]- 466.07797 217.0
[M+Na-2H]- 428.03879 194.7
[M]+ 407.06357 195.1
[M]- 407.06467 195.1
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

patents stripe