Ns00117240 (C13H19N3O10)

Structural Information

Molecular Formula

SMILES

COCC(CN1C=CN=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C13H19N3O10/c1-24-5-6(4-15-3-2-14-13(15)16(22)23)25-12-9(19)7(17)8(18)10(26-12)11(20)21/h2-3,6-10,12,17-19H,4-5H2,1H3,(H,20,21)/t6?,7-,8-,9+,10-,12?/m0/s1

InChIKey

AGTMQQNYEJNPKI-HHSHATBTSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyoxane-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]+	378.114336	176.5
[M+Na]+	400.096278	179.0
[M-H]-	376.099784	176.2
[M+NH4]+	395.140883	181.9
[M+K]+	416.070218	175.4
[M+H-H2O]+	360.104320	173.3
[M+HCOO]-	422.105261	188.6
[M+CH3COO]-	436.120911	202.1
[M+Na-2H]-	398.081726	177.6
[M]+	377.10651142	175.7
[M]-	377.10760858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.114336

176.5

[M+Na]+

400.096278

179.0

[M-H]-

376.099784

176.2

[M+NH4]+

395.140883

181.9

[M+K]+

416.070218

175.4

[M+H-H2O]+

360.104320

173.3

[M+HCOO]-

422.105261

188.6

[M+CH3COO]-

436.120911

202.1

[M+Na-2H]-

398.081726

177.6

[M]+

377.10651142

175.7

[M]-

377.10760858

175.7

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

Ns00117240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe