CID 5280602

6-o-sinapoyl-d-glucono-1,5-lactone

Structural Information

Molecular Formula
C17H20O10
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O
InChI
InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1
InChIKey
PYUYAAQFJLICNF-MXWIPWLSSA-N
Compound name
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

384.10565 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11293 184.8
[M+Na]+ 407.09487 192.9
[M+NH4]+ 402.13947 186.4
[M+K]+ 423.06881 192.2
[M-H]- 383.09837 183.8
[M+Na-2H]- 405.08032 183.5
[M]+ 384.10510 185.0
[M]- 384.10620 185.0
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.