CID 129720486

P-coumaroyl l-arabinose

Structural Information

Molecular Formula
C14H16O7
SMILES
C1=CC(=CC=C1/C=C/C(=O)C(=O)[C@@H]([C@H]([C@H](CO)O)O)O)O
InChI
InChI=1S/C14H16O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-6,11,13-16,18,20-21H,7H2/b6-3+/t11-,13-,14-/m0/s1
InChIKey
MWIKBJCXYZPTLV-FQPJXEIISA-N
Compound name
(E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0896 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09688 165.4
[M+Na]+ 319.07882 168.3
[M-H]- 295.08232 161.6
[M+NH4]+ 314.12342 176.2
[M+K]+ 335.05276 166.1
[M+H-H2O]+ 279.08686 159.4
[M+HCOO]- 341.08780 177.7
[M+CH3COO]- 355.10345 192.1
[M+Na-2H]- 317.06427 161.9
[M]+ 296.08905 162.9
[M]- 296.09015 162.9
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.