CID 71555301

Schembl28797843

Structural Information

Molecular Formula
C15H20O7
SMILES
COC1=CC(=CC(=C1OC)O)CCOC(=O)CCC(=O)CO
InChI
InChI=1S/C15H20O7/c1-20-13-8-10(7-12(18)15(13)21-2)5-6-22-14(19)4-3-11(17)9-16/h7-8,16,18H,3-6,9H2,1-2H3
InChIKey
JWDNJXWKIAXMNM-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl 5-hydroxy-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.1209 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12818 168.6
[M+Na]+ 335.11012 174.7
[M-H]- 311.11362 169.4
[M+NH4]+ 330.15472 181.9
[M+K]+ 351.08406 173.7
[M+H-H2O]+ 295.11816 161.8
[M+HCOO]- 357.11910 187.9
[M+CH3COO]- 371.13475 202.0
[M+Na-2H]- 333.09557 168.5
[M]+ 312.12035 175.5
[M]- 312.12145 175.5
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

patents stripe