CID 91819798

3-(4-hydroxybenzyl)-malate

Structural Information

Molecular Formula
C11H12O6
SMILES
C1=CC(=CC=C1C[C@@H]([C@H](C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C11H12O6/c12-7-3-1-6(2-4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9,12-13H,5H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1
InChIKey
HEBRDBXKSZUFPH-DTWKUNHWSA-N
Compound name
(2R,3S)-2-hydroxy-3-[(4-hydroxyphenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

240.06339 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.070666 150.3
[M+Na]+ 263.052608 155.0
[M-H]- 239.056114 148.3
[M+NH4]+ 258.097213 164.3
[M+K]+ 279.026548 153.5
[M+H-H2O]+ 223.060650 144.6
[M+HCOO]- 285.061591 165.7
[M+CH3COO]- 299.077241 183.4
[M+Na-2H]- 261.038056 149.8
[M]+ 240.06284142 148.5
[M]- 240.06393858 148.5
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

No patent data available for this compound.