CID 14134316

Ombuin 3-o-sulfate

Structural Information

Molecular Formula
C17H14O10S
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OS(=O)(=O)O)O
InChI
InChI=1S/C17H14O10S/c1-24-9-6-11(19)14-13(7-9)26-16(17(15(14)20)27-28(21,22)23)8-3-4-12(25-2)10(18)5-8/h3-7,18-19H,1-2H3,(H,21,22,23)
InChIKey
WNYUBBUFEAFFSA-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.03076 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03804 184.9
[M+Na]+ 433.01998 194.5
[M-H]- 409.02348 190.7
[M+NH4]+ 428.06458 193.5
[M+K]+ 448.99392 193.7
[M+H-H2O]+ 393.02802 177.2
[M+HCOO]- 455.02896 198.0
[M+CH3COO]- 469.04461 215.7
[M+Na-2H]- 431.00543 189.9
[M]+ 410.03021 195.6
[M]- 410.03131 195.6
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.