CID 74977917

4'-methylisoscutellarein 8-(2''-sulfoglucoside)

Structural Information

Molecular Formula
C22H22O14S
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)
InChIKey
ICXGFKZMXFCHLZ-UHFFFAOYSA-N
Compound name
[2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

542.073 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.08028 216.6
[M+Na]+ 565.06222 225.6
[M+NH4]+ 560.10682 216.7
[M+K]+ 581.03616 225.0
[M-H]- 541.06572 218.1
[M+Na-2H]- 563.04767 216.1
[M]+ 542.07245 218.2
[M]- 542.07355 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.