PubChemLite - Sulfo-lc-spdp (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	210.4
[M+Na]+	528.05395	213.2
[M+NH4]+	523.09855	211.3
[M+K]+	544.02789	208.4
[M-H]-	504.05745	207.1
[M+Na-2H]-	526.03940	209.1
[M]+	505.06418	210.4
[M]-	505.06528	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.07201

210.4

[M+Na]+

528.05395

213.2

[M+NH4]+

523.09855

211.3

[M+K]+

544.02789

208.4

[M-H]-

504.05745

207.1

[M+Na-2H]-

526.03940

209.1

[M]+

505.06418

210.4

[M]-

505.06528

210.4

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

Sulfo-lc-spdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe