1-beta-d-glucopyranuronosyl-3-[1-hydroxy-4-(methylnitrosoamino)butyl]pridinium inner salt (C16H24N3O8)

Structural Information

Molecular Formula

SMILES

CN(CCCC(C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)N=O

InChI

InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1

InChIKey

VSVYJUYJFLYYSI-UKOUFMKDSA-O

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[1-hydroxy-4-[methyl(nitroso)amino]butyl]pyridin-1-ium-1-yl]oxane-2-carboxylic acid

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]+	387.163616	186.3
[M+Na]+	409.145558	188.5
[M-H]-	385.149064	188.3
[M+NH4]+	404.190163	191.6
[M+K]+	425.119498	183.5
[M+H-H2O]+	369.153600	180.1
[M+HCOO]-	431.154541	199.3
[M+CH3COO]-	445.170191	213.2
[M+Na-2H]-	407.131006	187.6
[M]+	386.15579142	184.8
[M]-	386.15688858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.163616

186.3

[M+Na]+

409.145558

188.5

[M-H]-

385.149064

188.3

[M+NH4]+

404.190163

191.6

[M+K]+

425.119498

183.5

[M+H-H2O]+

369.153600

180.1

[M+HCOO]-

431.154541

199.3

[M+CH3COO]-

445.170191

213.2

[M+Na-2H]-

407.131006

187.6

[M]+

386.15579142

184.8

[M]-

386.15688858

184.8

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

1-beta-d-glucopyranuronosyl-3-[1-hydroxy-4-(methylnitrosoamino)butyl]pridinium inner salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe