CID 6483034

Chembl197036

Structural Information

Molecular Formula
C18H12O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)O)OC2=CC3=CC(=C(C=C3OC2=O)O)O
InChI
InChI=1S/C18H12O8/c19-11-6-10-7-16(18(24)26-15(10)8-12(11)20)25-14-3-1-9(5-13(14)21)2-4-17(22)23/h1-8,19-21H,(H,22,23)/b4-2+
InChIKey
IYTSYBJGPHNZCM-DUXPYHPUSA-N
Compound name
(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.05322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06050 176.0
[M+Na]+ 379.04244 185.1
[M-H]- 355.04594 180.4
[M+NH4]+ 374.08704 185.8
[M+K]+ 395.01638 182.4
[M+H-H2O]+ 339.05048 168.2
[M+HCOO]- 401.05142 192.5
[M+CH3COO]- 415.06707 206.5
[M+Na-2H]- 377.02789 179.2
[M]+ 356.05267 179.8
[M]- 356.05377 179.8
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.