Ns00117471 (C13H18ClN3O9)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1CC(CCl)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H18ClN3O9/c1-5-15-3-7(17(23)24)16(5)4-6(2-14)25-13-10(20)8(18)9(19)11(26-13)12(21)22/h3,6,8-11,13,18-20H,2,4H2,1H3,(H,21,22)/t6?,8-,9-,10+,11-,13?/m0/s1

InChIKey

KBQRFMVIJNGKLT-RBQCFVEXSA-N

Compound name

(2S,3S,4S,5R)-6-[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxy-3,4,5-trihydroxyoxane-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]+	396.080426	180.4
[M+Na]+	418.062368	184.5
[M-H]-	394.065874	180.4
[M+NH4]+	413.106973	186.4
[M+K]+	434.036308	179.0
[M+H-H2O]+	378.070410	178.7
[M+HCOO]-	440.071351	187.9
[M+CH3COO]-	454.087001	204.7
[M+Na-2H]-	416.047816	180.0
[M]+	395.07260142	180.7
[M]-	395.07369858	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.080426

180.4

[M+Na]+

418.062368

184.5

[M-H]-

394.065874

180.4

[M+NH4]+

413.106973

186.4

[M+K]+

434.036308

179.0

[M+H-H2O]+

378.070410

178.7

[M+HCOO]-

440.071351

187.9

[M+CH3COO]-

454.087001

204.7

[M+Na-2H]-

416.047816

180.0

[M]+

395.07260142

180.7

[M]-

395.07369858

180.7

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

Ns00117471

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe