CID 169544382

764660-81-3

Structural Information

Molecular Formula
C21H18O8
SMILES
COC1=CC(=CC(=C1O)C=CC2=CCC3=C(O2)C(=CC(=C3)C(=O)O)OC)C(=O)O
InChI
InChI=1S/C21H18O8/c1-27-16-9-13(20(23)24)7-11(18(16)22)3-5-15-6-4-12-8-14(21(25)26)10-17(28-2)19(12)29-15/h3,5-10,22H,4H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
GGHCGQFEEFGDNG-UHFFFAOYSA-N
Compound name
2-[2-(5-carboxy-2-hydroxy-3-methoxyphenyl)ethenyl]-8-methoxy-4H-chromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.10016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10744 189.2
[M+Na]+ 421.08938 196.1
[M-H]- 397.09288 194.0
[M+NH4]+ 416.13398 197.7
[M+K]+ 437.06332 194.4
[M+H-H2O]+ 381.09742 180.9
[M+HCOO]- 443.09836 203.8
[M+CH3COO]- 457.11401 218.5
[M+Na-2H]- 419.07483 189.4
[M]+ 398.09961 193.7
[M]- 398.10071 193.7
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.