CID 90658575

2-o-acetyl-trans-coutaric acid

Structural Information

Molecular Formula
C15H14O9
SMILES
CC(=O)O[C@H]([C@@H](C(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+/t12-,13+/m1/s1
InChIKey
AILCSCQIQZTQJR-GPEUJJIWSA-N
Compound name
(2R,3S)-2-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.06378 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07106 171.1
[M+Na]+ 361.05300 176.3
[M+NH4]+ 356.09760 171.7
[M+K]+ 377.02694 177.6
[M-H]- 337.05650 165.4
[M+Na-2H]- 359.03845 169.7
[M]+ 338.06323 169.2
[M]- 338.06433 169.2
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

No patent data available for this compound.