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

18
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 174.1
[M+Na]+ 353.09957 181.4
[M-H]- 329.10307 180.3
[M+NH4]+ 348.14417 185.9
[M+K]+ 369.07351 177.6
[M+H-H2O]+ 313.10761 167.4
[M+HCOO]- 375.10855 190.7
[M+CH3COO]- 389.12420 200.9
[M+Na-2H]- 351.08502 173.2
[M]+ 330.10980 173.7
[M]- 330.11090 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.