PubChemLite - 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]+	396.08043	180.4
[M+Na]+	418.06237	184.5
[M-H]-	394.06587	180.4
[M+NH4]+	413.10697	186.4
[M+K]+	434.03631	179.0
[M+H-H2O]+	378.07041	178.7
[M+HCOO]-	440.07135	187.9
[M+CH3COO]-	454.08700	204.7
[M+Na-2H]-	416.04782	180.0
[M]+	395.07260	180.7
[M]-	395.07370	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.08043

180.4

[M+Na]+

418.06237

184.5

[M-H]-

394.06587

180.4

[M+NH4]+

413.10697

186.4

[M+K]+

434.03631

179.0

[M+H-H2O]+

378.07041

178.7

[M+HCOO]-

440.07135

187.9

[M+CH3COO]-

454.08700

204.7

[M+Na-2H]-

416.04782

180.0

[M]+

395.07260

180.7

[M]-

395.07370

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