CID 6440397

Caftaric acid

Structural Information

Molecular Formula
C13H12O9
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
InChI
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
InChIKey
SWGKAHCIOQPKFW-JTNORFRNSA-N
Compound name
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

952
Patents

312.04813 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05541 162.9
[M+Na]+ 335.03735 166.9
[M-H]- 311.04085 159.6
[M+NH4]+ 330.08195 173.1
[M+K]+ 351.01129 166.1
[M+H-H2O]+ 295.04539 156.8
[M+HCOO]- 357.04633 176.1
[M+CH3COO]- 371.06198 194.1
[M+Na-2H]- 333.02280 159.7
[M]+ 312.04758 162.5
[M]- 312.04868 162.5
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

patents stripe