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]+ 339.071056 169.7
[M+Na]+ 361.052998 173.1
[M-H]- 337.056504 168.6
[M+NH4]+ 356.097603 179.9
[M+K]+ 377.026938 173.3
[M+H-H2O]+ 321.061040 163.1
[M+HCOO]- 383.061981 184.6
[M+CH3COO]- 397.077631 202.2
[M+Na-2H]- 359.038446 166.2
[M]+ 338.06323142 172.0
[M]- 338.06432858 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.