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 179.2
[M+Na]+ 409.07412 180.4
[M-H]- 385.07762 174.0
[M+NH4]+ 404.11872 185.2
[M+K]+ 425.04806 181.5
[M+H-H2O]+ 369.08216 172.6
[M+HCOO]- 431.08310 188.3
[M+CH3COO]- 445.09875 208.1
[M+Na-2H]- 407.05957 172.3
[M]+ 386.08435 179.7
[M]- 386.08545 179.7
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.