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

5
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

patents stripe