PubChemLite - N,n'''-di-(beta-(acetylthio)propionyl)-n',n''-dispirotripiperazinium dibromide (C22H38N4O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)SCCC(=O)N1CC[N+]2(CC1)CC[N+]3(CCN(CC3)C(=O)CCSC(=O)C)CC2

InChI

InChI=1S/C22H38N4O4S2/c1-19(27)31-17-3-21(29)23-5-9-25(10-6-23)13-15-26(16-14-25)11-7-24(8-12-26)22(30)4-18-32-20(2)28/h3-18H2,1-2H3/q+2

InChIKey

VREPDBKYGPLZCM-UHFFFAOYSA-N

Compound name

S-[3-[12-(3-acetylsulfanylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-oxopropyl] ethanethioate

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]+	487.24074	199.5
[M+Na]+	509.22268	197.1
[M-H]-	485.22618	197.4
[M+NH4]+	504.26728	205.1
[M+K]+	525.19662	182.9
[M+H-H2O]+	469.23072	196.2
[M+HCOO]-	531.23166	191.4
[M+CH3COO]-	545.24731	215.6
[M+Na-2H]-	507.20813	201.1
[M]+	486.23291	190.2
[M]-	486.23401	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24074

199.5

[M+Na]+

509.22268

197.1

[M-H]-

485.22618

197.4

[M+NH4]+

504.26728

205.1

[M+K]+

525.19662

182.9

[M+H-H2O]+

469.23072

196.2

[M+HCOO]-

531.23166

191.4

[M+CH3COO]-

545.24731

215.6

[M+Na-2H]-

507.20813

201.1

[M]+

486.23291

190.2

[M]-

486.23401

190.2

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

N,n'''-di-(beta-(acetylthio)propionyl)-n',n''-dispirotripiperazinium dibromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe