CID 5276404

Chembl151791

Structural Information

Molecular Formula
C18H18O8
SMILES
COC1=CC2=C(CC(CO2)OC(=O)C3=CC(=C(C(=C3)O)O)O)C(=C1)OC
InChI
InChI=1S/C18H18O8/c1-23-10-6-15(24-2)12-5-11(8-25-16(12)7-10)26-18(22)9-3-13(19)17(21)14(20)4-9/h3-4,6-7,11,19-21H,5,8H2,1-2H3
InChIKey
QEWXEVYMYZMESU-UHFFFAOYSA-N
Compound name
(5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.10016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10744 179.0
[M+Na]+ 385.08938 186.1
[M-H]- 361.09288 183.9
[M+NH4]+ 380.13398 189.3
[M+K]+ 401.06332 185.5
[M+H-H2O]+ 345.09742 171.1
[M+HCOO]- 407.09836 193.9
[M+CH3COO]- 421.11401 210.3
[M+Na-2H]- 383.07483 181.0
[M]+ 362.09961 183.2
[M]- 362.10071 183.2
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

No patent data available for this compound.