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]+ 329.10198 172.0
[M+Na]+ 351.08392 181.0
[M-H]- 327.08742 180.0
[M+NH4]+ 346.12852 186.5
[M+K]+ 367.05786 178.1
[M+H-H2O]+ 311.09196 165.5
[M+HCOO]- 373.09290 191.7
[M+CH3COO]- 387.10855 200.7
[M+Na-2H]- 349.06937 174.6
[M]+ 328.09415 174.9
[M]- 328.09525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.