CID 6475195

Chembl2335045

Structural Information

Molecular Formula
C22H18O8
SMILES
C1=CC=C(C=C1)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C22H18O8/c23-17(13-11-15-7-3-1-4-8-15)29-19(21(25)26)20(22(27)28)30-18(24)14-12-16-9-5-2-6-10-16/h1-14,19-20H,(H,25,26)(H,27,28)/b13-11+,14-12+/t19-,20-/m1/s1
InChIKey
ZQCDXMKDYYKOHD-YZKIUJHNSA-N
Compound name
(2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.10016 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10744 193.0
[M+Na]+ 433.08938 194.3
[M-H]- 409.09288 195.6
[M+NH4]+ 428.13398 200.2
[M+K]+ 449.06332 192.3
[M+H-H2O]+ 393.09742 184.3
[M+HCOO]- 455.09836 208.4
[M+CH3COO]- 469.11401 216.1
[M+Na-2H]- 431.07483 189.5
[M]+ 410.09961 194.3
[M]- 410.10071 194.3
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.