100495-98-5 (C12H17N3O9)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O9/c1-5-13-4-6(15(21)22)14(5)2-3-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h4,7-10,12,16-18H,2-3H2,1H3,(H,19,20)/t7-,8-,9+,10-,12+/m0/s1

InChIKey

KOVNZSSTXZPVCG-GOVZDWNOSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]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]+	348.103746	171.5
[M+Na]+	370.085688	176.1
[M-H]-	346.089194	171.8
[M+NH4]+	365.130293	178.7
[M+K]+	386.059628	171.3
[M+H-H2O]+	330.093730	168.8
[M+HCOO]-	392.094671	184.8
[M+CH3COO]-	406.110321	197.2
[M+Na-2H]-	368.071136	173.0
[M]+	347.09592142	170.1
[M]-	347.09701858	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.103746

171.5

[M+Na]+

370.085688

176.1

[M-H]-

346.089194

171.8

[M+NH4]+

365.130293

178.7

[M+K]+

386.059628

171.3

[M+H-H2O]+

330.093730

168.8

[M+HCOO]-

392.094671

184.8

[M+CH3COO]-

406.110321

197.2

[M+Na-2H]-

368.071136

173.0

[M]+

347.09592142

170.1

[M]-

347.09701858

170.1

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

100495-98-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe