CID 24798704

2-o-sinapoyl-d-glucarate(2-)

Structural Information

Molecular Formula
C17H20O12
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1
InChIKey
XQQYFEOTBHJJDK-GRRSETRSSA-N
Compound name
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

416.0955 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10278 186.5
[M+Na]+ 439.08472 188.5
[M+NH4]+ 434.12932 202.6
[M+K]+ 455.05866 198.1
[M-H]- 415.08822 202.9
[M+Na-2H]- 437.07017 181.1
[M]+ 416.09495 183.1
[M]- 416.09605 183.1
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.