CID 46926117

O-sinapoylglucarolactone

Structural Information

Molecular Formula
C17H18O11
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(=O)[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O
InChI
InChI=1S/C17H18O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17(24)15-13(21)12(20)14(22)16(23)28-15/h3-6,12-15,19-22H,1-2H3/b4-3+/t12-,13-,14+,15-/m0/s1
InChIKey
UWTYNMLWDGHWKX-XAAJGCANSA-N
Compound name
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.0849 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09218 185.5
[M+Na]+ 421.07412 192.8
[M+NH4]+ 416.11872 186.1
[M+K]+ 437.04806 193.5
[M-H]- 397.07762 183.5
[M+Na-2H]- 419.05957 183.4
[M]+ 398.08435 185.1
[M]- 398.08545 185.1
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.