CID 5470546

Nsc702989

Structural Information

Molecular Formula
C21H18O10
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C21H18O10/c22-14-5-1-12(9-16(14)24)3-7-19(26)30-11-18(21(28)29)31-20(27)8-4-13-2-6-15(23)17(25)10-13/h1-10,18,22-25H,11H2,(H,28,29)/b7-3+,8-4+
InChIKey
YEQHQUIPLHIYJE-FCXRPNKRSA-N
Compound name
2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

430.09 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09728 193.6
[M+Na]+ 453.07922 197.0
[M-H]- 429.08272 193.4
[M+NH4]+ 448.12382 198.9
[M+K]+ 469.05316 194.6
[M+H-H2O]+ 413.08726 185.4
[M+HCOO]- 475.08820 206.6
[M+CH3COO]- 489.10385 216.4
[M+Na-2H]- 451.06467 189.2
[M]+ 430.08945 195.4
[M]- 430.09055 195.4
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

No patent data available for this compound.