CID 5280539

Sinapoyltartronate(2-)

Structural Information

Molecular Formula
C14H14O9
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O
InChI
InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKey
BILXTXFCLYPNMR-ONEGZZNKSA-N
Compound name
2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxypropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.06378 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07106 165.3
[M+Na]+ 349.05300 171.1
[M-H]- 325.05650 165.0
[M+NH4]+ 344.09760 176.9
[M+K]+ 365.02694 171.0
[M+H-H2O]+ 309.06104 158.9
[M+HCOO]- 371.06198 182.3
[M+CH3COO]- 385.07763 201.3
[M+Na-2H]- 347.03845 163.4
[M]+ 326.06323 170.2
[M]- 326.06433 170.2
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

patents stripe