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
3
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 213.0
[M+Na]+ 565.06222 217.2
[M-H]- 541.06572 217.4
[M+NH4]+ 560.10682 211.9
[M+K]+ 581.03616 219.7
[M+H-H2O]+ 525.07026 203.8
[M+HCOO]- 587.07120 216.4
[M+CH3COO]- 601.08685 239.3
[M+Na-2H]- 563.04767 242.4
[M]+ 542.07245 221.1
[M]- 542.07355 221.1
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.