CID 5459979

2-o-caffeoylglucarate(2-)

Structural Information

Molecular Formula
C15H16O11
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1
InChIKey
OMIXKOJEIRRAJW-CDEBNWADSA-N
Compound name
(2R,3S,4S,5S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.06927 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07655 177.3
[M+Na]+ 395.05849 179.3
[M+NH4]+ 390.10309 188.9
[M+K]+ 411.03243 184.2
[M-H]- 371.06199 168.7
[M+Na-2H]- 393.04394 172.2
[M]+ 372.06872 173.8
[M]- 372.06982 173.8
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.