CID 131750904

Mono-trans-p-coumaroylmesotartaric acid

Structural Information

Molecular Formula
C14H14O8
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC(C(CC(=O)O)O)C(=O)O)O
InChI
InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+
InChIKey
WZHTXSWUIFRTCQ-ZZXKWVIFSA-N
Compound name
3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

310.06888 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07616 165.7
[M+Na]+ 333.05810 169.2
[M-H]- 309.06160 163.3
[M+NH4]+ 328.10270 176.5
[M+K]+ 349.03204 167.9
[M+H-H2O]+ 293.06614 159.3
[M+HCOO]- 355.06708 180.0
[M+CH3COO]- 369.08273 195.1
[M+Na-2H]- 331.04355 163.0
[M]+ 310.06833 165.7
[M]- 310.06943 165.7
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