CID 5470289

Nsc699164

Structural Information

Molecular Formula
C20H18O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C20H18O8/c21-15-5-1-13(11-17(15)23)3-7-19(25)27-9-10-28-20(26)8-4-14-2-6-16(22)18(24)12-14/h1-8,11-12,21-24H,9-10H2/b7-3+,8-4+
InChIKey
LTACDIIPISHXNX-FCXRPNKRSA-N
Compound name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

386.10016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 186.8
[M+Na]+ 409.08938 192.2
[M-H]- 385.09288 188.2
[M+NH4]+ 404.13398 195.3
[M+K]+ 425.06332 188.1
[M+H-H2O]+ 369.09742 178.7
[M+HCOO]- 431.09836 203.3
[M+CH3COO]- 445.11401 209.1
[M+Na-2H]- 407.07483 185.2
[M]+ 386.09961 189.2
[M]- 386.10071 189.2
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.