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 169.7
[M+Na]+ 361.05300 173.1
[M-H]- 337.05650 168.6
[M+NH4]+ 356.09760 179.9
[M+K]+ 377.02694 173.3
[M+H-H2O]+ 321.06104 163.1
[M+HCOO]- 383.06198 184.6
[M+CH3COO]- 397.07763 202.2
[M+Na-2H]- 359.03845 166.2
[M]+ 338.06323 172.0
[M]- 338.06433 172.0
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.