PubChemLite - Nsc683754 (C16H20N4O9S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\2/C(=O)NC(=O)N2)S(=O)(=O)N/N=C/C(C(C(C(CO)O)O)O)O

InChI

InChI=1S/C16H20N4O9S/c21-7-12(23)14(25)13(24)11(22)6-17-20-30(28,29)9-3-1-8(2-4-9)5-10-15(26)19-16(27)18-10/h1-6,11-14,20-25H,7H2,(H2,18,19,26,27)/b10-5-,17-6+

InChIKey

YYAPHQMVCCYYTJ-NJXWOGOQSA-N

Compound name

4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzenesulfonamide

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]+	445.10238	192.7
[M+Na]+	467.08432	192.4
[M-H]-	443.08782	188.1
[M+NH4]+	462.12892	195.1
[M+K]+	483.05826	189.0
[M+H-H2O]+	427.09236	185.8
[M+HCOO]-	489.09330	196.7
[M+CH3COO]-	503.10895	218.5
[M+Na-2H]-	465.06977	189.7
[M]+	444.09455	187.9
[M]-	444.09565	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10238

192.7

[M+Na]+

467.08432

192.4

[M-H]-

443.08782

188.1

[M+NH4]+

462.12892

195.1

[M+K]+

483.05826

189.0

[M+H-H2O]+

427.09236

185.8

[M+HCOO]-

489.09330

196.7

[M+CH3COO]-

503.10895

218.5

[M+Na-2H]-

465.06977

189.7

[M]+

444.09455

187.9

[M]-

444.09565

187.9

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

Nsc683754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe