PubChemLite - Sulphosuccinimidyl 6-[3-(2-pyridyldithio)propionamido]hexanoate (C18H23N3O8S3)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCSSC2=CC=CC=N2)S(=O)(=O)O

InChI

InChI=1S/C18H23N3O8S3/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28)

InChIKey

ASNTZYQMIUCEBV-UHFFFAOYSA-N

Compound name

2,5-dioxo-1-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyloxy]pyrrolidine-3-sulfonic 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]+	506.07201	211.6
[M+Na]+	528.05395	213.8
[M-H]-	504.05745	211.4
[M+NH4]+	523.09855	215.9
[M+K]+	544.02789	207.2
[M+H-H2O]+	488.06199	204.5
[M+HCOO]-	550.06293	212.4
[M+CH3COO]-	564.07858	231.0
[M+Na-2H]-	526.03940	209.9
[M]+	505.06418	216.7
[M]-	505.06528	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.07201

211.6

[M+Na]+

528.05395

213.8

[M-H]-

504.05745

211.4

[M+NH4]+

523.09855

215.9

[M+K]+

544.02789

207.2

[M+H-H2O]+

488.06199

204.5

[M+HCOO]-

550.06293

212.4

[M+CH3COO]-

564.07858

231.0

[M+Na-2H]-

526.03940

209.9

[M]+

505.06418

216.7

[M]-

505.06528

216.7

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

Sulphosuccinimidyl 6-[3-(2-pyridyldithio)propionamido]hexanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe