CID 14104340

2-(e)-o-feruloyl-d-galactarate(2-)

Structural Information

Molecular Formula
C16H18O11
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O
InChI
InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1
InChIKey
JZRAOXRUPYISEN-MOEPPVLCSA-N
Compound name
(2S,3R,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

386.0849 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09218 180.8
[M+Na]+ 409.07412 183.1
[M+NH4]+ 404.11872 194.4
[M+K]+ 425.04806 187.5
[M-H]- 385.07762 172.6
[M+Na-2H]- 407.05957 176.1
[M]+ 386.08435 177.5
[M]- 386.08545 177.5
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.