PubChemLite - Triboa-glucoside (C14H17NO10)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1O)OC(C(=O)N2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14?/m1/s1

InChIKey

YCPMEKOJGFYFJJ-BJPDSMLBSA-N

Compound name

4,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Related CIDs

2D Structure

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]+	360.09252	177.9
[M+Na]+	382.07446	184.0
[M-H]-	358.07796	178.1
[M+NH4]+	377.11906	183.6
[M+K]+	398.04840	184.0
[M+H-H2O]+	342.08250	170.3
[M+HCOO]-	404.08344	184.1
[M+CH3COO]-	418.09909	205.5
[M+Na-2H]-	380.05991	178.6
[M]+	359.08469	177.2
[M]-	359.08579	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.09252

177.9

[M+Na]+

382.07446

184.0

[M-H]-

358.07796

178.1

[M+NH4]+

377.11906

183.6

[M+K]+

398.04840

184.0

[M+H-H2O]+

342.08250

170.3

[M+HCOO]-

404.08344

184.1

[M+CH3COO]-

418.09909

205.5

[M+Na-2H]-

380.05991

178.6

[M]+

359.08469

177.2

[M]-

359.08579

177.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Triboa-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe