CID 23955864

Chembl4281688

Structural Information

Molecular Formula
C14H16O8
SMILES
C[C@]([C@H](CO)O)(C(=O)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/b5-3+/t11-,14-/m0/s1
InChIKey
VFNQXFLXWICPJF-ACIZLPDLSA-N
Compound name
(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.0845 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.091776 166.5
[M+Na]+ 335.073718 170.9
[M-H]- 311.077224 163.2
[M+NH4]+ 330.118323 177.2
[M+K]+ 351.047658 169.0
[M+H-H2O]+ 295.081760 160.9
[M+HCOO]- 357.082701 179.4
[M+CH3COO]- 371.098351 193.5
[M+Na-2H]- 333.059166 166.1
[M]+ 312.08395142 166.5
[M]- 312.08504858 166.5
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.