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]+	360.092516	177.9
[M+Na]+	382.074458	184.0
[M-H]-	358.077964	178.1
[M+NH4]+	377.119063	183.6
[M+K]+	398.048398	184.0
[M+H-H2O]+	342.082500	170.3
[M+HCOO]-	404.083441	184.1
[M+CH3COO]-	418.099091	205.5
[M+Na-2H]-	380.059906	178.6
[M]+	359.08469142	177.2
[M]-	359.08578858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.092516

177.9

[M+Na]+

382.074458

184.0

[M-H]-

358.077964

178.1

[M+NH4]+

377.119063

183.6

[M+K]+

398.048398

184.0

[M+H-H2O]+

342.082500

170.3

[M+HCOO]-

404.083441

184.1

[M+CH3COO]-

418.099091

205.5

[M+Na-2H]-

380.059906

178.6

[M]+

359.08469142

177.2

[M]-

359.08578858

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