CID 5280548

Sinapoyl (s)-malate(2-)

Structural Information

Molecular Formula
C15H16O9
SMILES
COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)O)O)OC)/C=C/C(=O)O
InChI
InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1
InChIKey
SVOZVFTXNDIEBH-NWALNABHSA-N
Compound name
(3S)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]-3-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

340.07944 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08672 169.9
[M+Na]+ 363.06866 175.2
[M-H]- 339.07216 169.4
[M+NH4]+ 358.11326 180.9
[M+K]+ 379.04260 174.9
[M+H-H2O]+ 323.07670 163.3
[M+HCOO]- 385.07764 186.6
[M+CH3COO]- 399.09329 204.3
[M+Na-2H]- 361.05411 167.5
[M]+ 340.07889 175.1
[M]- 340.07999 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe