PubChemLite - Diboa-glucoside (C14H17NO9)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14?/m1/s1

InChIKey

OUSLYTBGQGKTME-BJPDSMLBSA-N

Compound name

4-hydroxy-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]+	344.09761	174.6
[M+Na]+	366.07955	180.6
[M-H]-	342.08305	175.8
[M+NH4]+	361.12415	181.5
[M+K]+	382.05349	180.4
[M+H-H2O]+	326.08759	166.8
[M+HCOO]-	388.08853	182.2
[M+CH3COO]-	402.10418	203.0
[M+Na-2H]-	364.06500	176.1
[M]+	343.08978	173.6
[M]-	343.09088	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.09761

174.6

[M+Na]+

366.07955

180.6

[M-H]-

342.08305

175.8

[M+NH4]+

361.12415

181.5

[M+K]+

382.05349

180.4

[M+H-H2O]+

326.08759

166.8

[M+HCOO]-

388.08853

182.2

[M+CH3COO]-

402.10418

203.0

[M+Na-2H]-

364.06500

176.1

[M]+

343.08978

173.6

[M]-

343.09088

173.6

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

Diboa-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe