CID 77195081

2,4-dihydroxy-7,8-dimethoxy-2h-1,4-benzoxazin-3(4h)-one 2-glucoside

Structural Information

Molecular Formula
C16H21NO11
SMILES
COC1=C(C2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)OC
InChI
InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3
InChIKey
CFUFRWCJGZYVHK-UHFFFAOYSA-N
Compound name
4-hydroxy-7,8-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11145 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11873 188.1
[M+Na]+ 426.10067 194.1
[M-H]- 402.10417 189.6
[M+NH4]+ 421.14527 192.7
[M+K]+ 442.07461 195.6
[M+H-H2O]+ 386.10871 179.9
[M+HCOO]- 448.10965 195.1
[M+CH3COO]- 462.12530 217.3
[M+Na-2H]- 424.08612 188.0
[M]+ 403.11090 191.6
[M]- 403.11200 191.6
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.