CID 77195087

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

Structural Information

Molecular Formula

C₁₆H₂₁NO₁₀

SMILES

COC1=C(C2=C(C=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)OC

InChI

InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22)

InChIKey

VKCKUXJIUMKEJF-UHFFFAOYSA-N

Compound name

7,8-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.11655 Da
Monoisotopic Mass: -1.3
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]+	388.123826	185.8
[M+Na]+	410.105768	191.4
[M-H]-	386.109274	187.0
[M+NH4]+	405.150373	191.0
[M+K]+	426.079708	191.8
[M+H-H2O]+	370.113810	177.6
[M+HCOO]-	432.114751	192.8
[M+CH3COO]-	446.130401	213.1
[M+Na-2H]-	408.091216	186.0
[M]+	387.11600142	187.4
[M]-	387.11709858	187.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.