CID 72551457

Trans-fertaric acid

Structural Information

Molecular Formula
C14H14O9
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m1/s1
InChIKey
XIWXUSFCUBAMFH-WEPHUFDCSA-N
Compound name
(2R,3R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

326.06378 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07106 166.6
[M+Na]+ 349.05300 170.7
[M-H]- 325.05650 164.6
[M+NH4]+ 344.09760 177.0
[M+K]+ 365.02694 170.4
[M+H-H2O]+ 309.06104 160.3
[M+HCOO]- 371.06198 181.1
[M+CH3COO]- 385.07763 198.9
[M+Na-2H]- 347.03845 163.5
[M]+ 326.06323 168.5
[M]- 326.06433 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe