CID 5481957

3-(2,4-dibenzyloxyphenoxy)-5,7-dihydroxy-4-oxo-chromene-2-carboxylic acid

Structural Information

Molecular Formula
C30H22O9
SMILES
C1=CC=C(C=C1)COC2=CC(=C(C=C2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C(=O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C30H22O9/c31-20-13-22(32)26-25(14-20)39-29(30(34)35)28(27(26)33)38-23-12-11-21(36-16-18-7-3-1-4-8-18)15-24(23)37-17-19-9-5-2-6-10-19/h1-15,31-32H,16-17H2,(H,34,35)
InChIKey
XXHQUDQIGAKBFA-UHFFFAOYSA-N
Compound name
3-[2,4-bis(phenylmethoxy)phenoxy]-5,7-dihydroxy-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1264 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.13368 223.7
[M+Na]+ 549.11562 229.4
[M-H]- 525.11912 234.4
[M+NH4]+ 544.16022 225.3
[M+K]+ 565.08956 227.5
[M+H-H2O]+ 509.12366 210.6
[M+HCOO]- 571.12460 239.0
[M+CH3COO]- 585.14025 241.4
[M+Na-2H]- 547.10107 224.8
[M]+ 526.12585 229.3
[M]- 526.12695 229.3
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.