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 184.2
[M+Na]+ 439.08472 185.5
[M-H]- 415.08822 179.1
[M+NH4]+ 434.12932 191.3
[M+K]+ 455.05866 187.5
[M+H-H2O]+ 399.09276 177.4
[M+HCOO]- 461.09370 186.7
[M+CH3COO]- 475.10935 215.0
[M+Na-2H]- 437.07017 176.6
[M]+ 416.09495 186.9
[M]- 416.09605 186.9
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.