CID 129905806

Chembl5283799

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C18H16O6/c1-23-18(10-11-2-6-13(19)7-3-11)15(16(21)17(22)24-18)12-4-8-14(20)9-5-12/h2-9,19-21H,10H2,1H3
InChIKey
NIRMZWVJIJSJIF-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.101976 172.0
[M+Na]+ 351.083918 181.0
[M-H]- 327.087424 180.0
[M+NH4]+ 346.128523 186.5
[M+K]+ 367.057858 178.1
[M+H-H2O]+ 311.091960 165.5
[M+HCOO]- 373.092901 191.7
[M+CH3COO]- 387.108551 200.7
[M+Na-2H]- 349.069366 174.6
[M]+ 328.09415142 174.9
[M]- 328.09524858 174.9
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.