CID 14630675

Eupatin 3-o-sulfate

Structural Information

Molecular Formula
C18H16O11S
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OS(=O)(=O)O)O
InChI
InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)
InChIKey
NSLLNIWBDJKTNH-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.04132 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04860 191.4
[M+Na]+ 463.03054 200.7
[M-H]- 439.03404 197.2
[M+NH4]+ 458.07514 198.8
[M+K]+ 479.00448 200.8
[M+H-H2O]+ 423.03858 183.4
[M+HCOO]- 485.03952 204.2
[M+CH3COO]- 499.05517 222.6
[M+Na-2H]- 461.01599 195.8
[M]+ 440.04077 204.2
[M]- 440.04187 204.2
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.