PubChemLite - Ns00117058 (C16H15N3O10S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1

InChIKey

UJTOVSZPBVTOMC-VDQYPUQXSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]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]+	442.05510	189.1
[M+Na]+	464.03704	190.3
[M-H]-	440.04054	193.1
[M+NH4]+	459.08164	192.7
[M+K]+	480.01098	184.9
[M+H-H2O]+	424.04508	185.7
[M+HCOO]-	486.04602	198.9
[M+CH3COO]-	500.06167	213.8
[M+Na-2H]-	462.02249	190.2
[M]+	441.04727	187.2
[M]-	441.04837	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.05510

189.1

[M+Na]+

464.03704

190.3

[M-H]-

440.04054

193.1

[M+NH4]+

459.08164

192.7

[M+K]+

480.01098

184.9

[M+H-H2O]+

424.04508

185.7

[M+HCOO]-

486.04602

198.9

[M+CH3COO]-

500.06167

213.8

[M+Na-2H]-

462.02249

190.2

[M]+

441.04727

187.2

[M]-

441.04837

187.2

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

Ns00117058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe