CID 14630674

Mikanin 3-o-sulfate

Structural Information

Molecular Formula
C18H16O10S
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OS(=O)(=O)O
InChI
InChI=1S/C18H16O10S/c1-24-10-6-4-9(5-7-10)16-18(28-29(21,22)23)15(20)13-11(27-16)8-12(25-2)17(26-3)14(13)19/h4-8,19H,1-3H3,(H,21,22,23)
InChIKey
OABRFHRMBBMSFM-UHFFFAOYSA-N
Compound name
[5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.04642 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05370 189.2
[M+Na]+ 447.03564 198.9
[M-H]- 423.03914 196.2
[M+NH4]+ 442.08024 198.0
[M+K]+ 463.00958 198.6
[M+H-H2O]+ 407.04368 181.1
[M+HCOO]- 469.04462 203.5
[M+CH3COO]- 483.06027 220.5
[M+Na-2H]- 445.02109 194.1
[M]+ 424.04587 201.9
[M]- 424.04697 201.9
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.