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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.118726	188.1
[M+Na]+	426.100668	194.1
[M-H]-	402.104174	189.6
[M+NH4]+	421.145273	192.7
[M+K]+	442.074608	195.6
[M+H-H2O]+	386.108710	179.9
[M+HCOO]-	448.109651	195.1
[M+CH3COO]-	462.125301	217.3
[M+Na-2H]-	424.086116	188.0
[M]+	403.11090142	191.6
[M]-	403.11199858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.