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

literature stripe

Patent stripe

patents stripe