PubChemLite - Nsc683758 (C16H20N4O8S)

Structural Information

Molecular Formula

SMILES

CN1C(=O)/C(=C/C2=CC=C(C=C2)S(=O)(=O)N/N=C/C(C(C(CO)O)O)O)/NC1=O

InChI

InChI=1S/C16H20N4O8S/c1-20-15(25)11(18-16(20)26)6-9-2-4-10(5-3-9)29(27,28)19-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,19,21-24H,8H2,1H3,(H,18,26)/b11-6-,17-7+

InChIKey

HTTHJURVFGZQDY-DLWVSZKESA-N

Compound name

4-[(Z)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-N-[(E)-2,3,4,5-tetrahydroxypentylideneamino]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]+	429.10748	192.5
[M+Na]+	451.08942	194.8
[M-H]-	427.09292	191.1
[M+NH4]+	446.13402	197.6
[M+K]+	467.06336	191.1
[M+H-H2O]+	411.09746	185.5
[M+HCOO]-	473.09840	200.3
[M+CH3COO]-	487.11405	219.8
[M+Na-2H]-	449.07487	189.9
[M]+	428.09965	190.9
[M]-	428.10075	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10748

192.5

[M+Na]+

451.08942

194.8

[M-H]-

427.09292

191.1

[M+NH4]+

446.13402

197.6

[M+K]+

467.06336

191.1

[M+H-H2O]+

411.09746

185.5

[M+HCOO]-

473.09840

200.3

[M+CH3COO]-

487.11405

219.8

[M+Na-2H]-

449.07487

189.9

[M]+

428.09965

190.9

[M]-

428.10075

190.9

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

Nsc683758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe