CID 44259876

Patuletin 7-o-sulfate

Structural Information

Molecular Formula
C16H12O11S
SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12O11S/c1-25-16-10(27-28(22,23)24)5-9-11(13(16)20)12(19)14(21)15(26-9)6-2-3-7(17)8(18)4-6/h2-5,17-18,20-21H,1H3,(H,22,23,24)
InChIKey
ZZGGTOGGQXZBDV-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.01004 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01732 183.2
[M+Na]+ 434.99926 192.4
[M-H]- 411.00276 186.5
[M+NH4]+ 430.04386 190.3
[M+K]+ 450.97320 191.3
[M+H-H2O]+ 395.00730 175.9
[M+HCOO]- 457.00824 193.5
[M+CH3COO]- 471.02389 213.4
[M+Na-2H]- 432.98471 187.7
[M]+ 412.00949 191.9
[M]- 412.01059 191.9
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.