CID 5276405

Chembl147069

Structural Information

Molecular Formula
C15H14O6
SMILES
C1=CC(=CC=C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)O
InChI
InChI=1S/C15H14O6/c16-11-3-1-9(2-4-11)5-6-21-15(20)10-7-12(17)14(19)13(18)8-10/h1-4,7-8,16-19H,5-6H2
InChIKey
WSPSAXWXELZFQI-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)ethyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

290.07904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08632 162.7
[M+Na]+ 313.06826 170.1
[M-H]- 289.07176 164.9
[M+NH4]+ 308.11286 175.5
[M+K]+ 329.04220 166.5
[M+H-H2O]+ 273.07630 155.8
[M+HCOO]- 335.07724 181.0
[M+CH3COO]- 349.09289 192.5
[M+Na-2H]- 311.05371 164.4
[M]+ 290.07849 163.5
[M]- 290.07959 163.5
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