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]+ 241.07067 151.2
[M+Na]+ 263.05261 158.7
[M+NH4]+ 258.09721 155.0
[M+K]+ 279.02655 158.0
[M-H]- 239.05611 147.9
[M+Na-2H]- 261.03806 152.3
[M]+ 240.06284 150.6
[M]- 240.06394 150.6
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.