CID 72551455

Dtxsid401116321

Structural Information

Molecular Formula
C13H12O8
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m1/s1
InChIKey
INYJZRKTYXTZHP-MFFLNWJUSA-N
Compound name
(2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

133
Patents

296.05322 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.060496 161.1
[M+Na]+ 319.042438 165.0
[M-H]- 295.045944 158.9
[M+NH4]+ 314.087043 172.6
[M+K]+ 335.016378 164.0
[M+H-H2O]+ 279.050480 154.9
[M+HCOO]- 341.051421 175.7
[M+CH3COO]- 355.067071 192.2
[M+Na-2H]- 317.027886 158.9
[M]+ 296.05267142 160.8
[M]- 296.05376858 160.8
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.