CID 461948

Chembl369471

Structural Information

Molecular Formula
C18H18O6
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=C(C=C2)O)O)CC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H18O6/c19-14-3-1-10(7-16(14)21)5-12-9-24-18(23)13(12)6-11-2-4-15(20)17(22)8-11/h1-4,7-8,12-13,19-22H,5-6,9H2/t12-,13+/m0/s1
InChIKey
NXJDDTDNGCHIGR-QWHCGFSZSA-N
Compound name
(3R,4R)-3,4-bis[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 174.1
[M+Na]+ 353.099568 181.4
[M-H]- 329.103074 180.3
[M+NH4]+ 348.144173 185.9
[M+K]+ 369.073508 177.6
[M+H-H2O]+ 313.107610 167.4
[M+HCOO]- 375.108551 190.7
[M+CH3COO]- 389.124201 200.9
[M+Na-2H]- 351.085016 173.2
[M]+ 330.10980142 173.7
[M]- 330.11089858 173.7
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.