CID 44259877

Eupatolitin 3-o-sulfate

Structural Information

Molecular Formula
C17H14O11S
SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)O)O)OC
InChI
InChI=1S/C17H14O11S/c1-25-11-6-10-12(13(20)16(11)26-2)14(21)17(28-29(22,23)24)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)
InChIKey
QQCSAEOGQYIIMB-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0257 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.03298 187.3
[M+Na]+ 449.01492 196.5
[M-H]- 425.01842 191.9
[M+NH4]+ 444.05952 194.5
[M+K]+ 464.98886 196.1
[M+H-H2O]+ 409.02296 179.6
[M+HCOO]- 471.02390 198.8
[M+CH3COO]- 485.03955 218.0
[M+Na-2H]- 447.00037 191.7
[M]+ 426.02515 198.0
[M]- 426.02625 198.0
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.