CID 49776864

5-carboxymethyl-4',7-dihydroxyflavone

Structural Information

Molecular Formula
C17H12O6
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)CC(=O)O)O
InChI
InChI=1S/C17H12O6/c18-11-3-1-9(2-4-11)14-8-13(20)17-10(6-16(21)22)5-12(19)7-15(17)23-14/h1-5,7-8,18-19H,6H2,(H,21,22)
InChIKey
HJARIJMNOKTLGY-UHFFFAOYSA-N
Compound name
2-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

312.0634 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 166.8
[M+Na]+ 335.05262 176.3
[M-H]- 311.05612 172.4
[M+NH4]+ 330.09722 179.2
[M+K]+ 351.02656 173.2
[M+H-H2O]+ 295.06066 159.3
[M+HCOO]- 357.06160 184.8
[M+CH3COO]- 371.07725 200.5
[M+Na-2H]- 333.03807 171.3
[M]+ 312.06285 169.5
[M]- 312.06395 169.5
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

patents stripe