CID 86575617

Dimethyl (2r)-2-hydroxy-2-[(4-hydroxy-3-methoxy-phenyl)methyl]butanedioate

Structural Information

Molecular Formula
C14H18O7
SMILES
COC1=C(C=CC(=C1)C[C@@](CC(=O)OC)(C(=O)OC)O)O
InChI
InChI=1S/C14H18O7/c1-19-11-6-9(4-5-10(11)15)7-14(18,13(17)21-3)8-12(16)20-2/h4-6,15,18H,7-8H2,1-3H3/t14-/m1/s1
InChIKey
ORRSHLGESNMADW-CQSZACIVSA-N
Compound name
dimethyl (2R)-2-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.10526 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11254 164.3
[M+Na]+ 321.09448 170.4
[M-H]- 297.09798 165.3
[M+NH4]+ 316.13908 178.2
[M+K]+ 337.06842 170.2
[M+H-H2O]+ 281.10252 158.3
[M+HCOO]- 343.10346 182.5
[M+CH3COO]- 357.11911 197.5
[M+Na-2H]- 319.07993 166.6
[M]+ 298.10471 169.9
[M]- 298.10581 169.9
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.