CID 6475194

Chembl2331592

Structural Information

Molecular Formula
C22H18O10
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C22H18O10/c23-15-7-1-13(2-8-15)5-11-17(25)31-19(21(27)28)20(22(29)30)32-18(26)12-6-14-3-9-16(24)10-4-14/h1-12,19-20,23-24H,(H,27,28)(H,29,30)/b11-5+,12-6+/t19-,20-/m1/s1
InChIKey
BFEFLDQQDKPMIB-CDPNRWFJSA-N
Compound name
(2R,3R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.09 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09728 196.0
[M+Na]+ 465.07922 197.5
[M-H]- 441.08272 196.4
[M+NH4]+ 460.12382 200.7
[M+K]+ 481.05316 196.2
[M+H-H2O]+ 425.08726 187.6
[M+HCOO]- 487.08820 208.6
[M+CH3COO]- 501.10385 219.6
[M+Na-2H]- 463.06467 190.8
[M]+ 442.08945 197.3
[M]- 442.09055 197.3
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.