CID 14159730

5,3'-dihydroxy-7,4'-dimethoxy-4-phenylcoumarin

Structural Information

Molecular Formula
C17H14O6
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)OC)O
InChI
InChI=1S/C17H14O6/c1-21-10-6-13(19)17-11(8-16(20)23-15(17)7-10)9-3-4-14(22-2)12(18)5-9/h3-8,18-19H,1-2H3
InChIKey
XFJIBWUKHVUGHD-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.07904 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08632 167.8
[M+Na]+ 337.06826 178.7
[M-H]- 313.07176 175.1
[M+NH4]+ 332.11286 181.3
[M+K]+ 353.04220 176.6
[M+H-H2O]+ 297.07630 160.0
[M+HCOO]- 359.07724 188.1
[M+CH3COO]- 373.09289 203.6
[M+Na-2H]- 335.05371 173.2
[M]+ 314.07849 174.0
[M]- 314.07959 174.0
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.