CID 6477161

Chembl149306

Structural Information

Molecular Formula
C22H22O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C22H22O8/c23-17-7-3-15(13-19(17)25)5-9-21(27)29-11-1-2-12-30-22(28)10-6-16-4-8-18(24)20(26)14-16/h3-10,13-14,23-26H,1-2,11-12H2/b9-5+,10-6+
InChIKey
FHYHSSSYAYUMJH-NXZHAISVSA-N
Compound name
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.13147 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 195.7
[M+Na]+ 437.12069 200.0
[M-H]- 413.12419 196.6
[M+NH4]+ 432.16529 202.9
[M+K]+ 453.09463 195.6
[M+H-H2O]+ 397.12873 187.1
[M+HCOO]- 459.12967 211.4
[M+CH3COO]- 473.14532 214.9
[M+Na-2H]- 435.10614 193.0
[M]+ 414.13092 198.7
[M]- 414.13202 198.7
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.