PubChemLite - Ns00116855 (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]+	387.16362	186.3
[M+Na]+	409.14556	188.5
[M-H]-	385.14906	188.3
[M+NH4]+	404.19016	191.6
[M+K]+	425.11950	183.5
[M+H-H2O]+	369.15360	180.1
[M+HCOO]-	431.15454	199.3
[M+CH3COO]-	445.17019	213.2
[M+Na-2H]-	407.13101	187.6
[M]+	386.15579	184.8
[M]-	386.15689	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16362

186.3

[M+Na]+

409.14556

188.5

[M-H]-

385.14906

188.3

[M+NH4]+

404.19016

191.6

[M+K]+

425.11950

183.5

[M+H-H2O]+

369.15360

180.1

[M+HCOO]-

431.15454

199.3

[M+CH3COO]-

445.17019

213.2

[M+Na-2H]-

407.13101

187.6

[M]+

386.15579

184.8

[M]-

386.15689

184.8

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

Ns00116855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe