PubChemLite - N,n'''-di-(beta-(isothiouronium)propionyl)-n,n''-dispirotripiperazinium dichloride 2hbr (C20H38N8O2S2)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C(=O)CCSC(=N)N)CC[N+]3(CCN(CC3)C(=O)CCSC(=N)N)CC2

InChI

InChI=1S/C20H38N8O2S2/c21-19(22)31-15-1-17(29)25-3-7-27(8-4-25)11-13-28(14-12-27)9-5-26(6-10-28)18(30)2-16-32-20(23)24/h1-16H2,(H3,21,22)(H3,23,24)/q+2

InChIKey

UZTNHRMBBISSKT-UHFFFAOYSA-N

Compound name

[3-[12-(3-carbamimidoylsulfanylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-oxopropyl] carbamimidothioate

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]+	487.26320	180.8
[M+Na]+	509.24514	176.6
[M-H]-	485.24864	177.3
[M+NH4]+	504.28974	184.9
[M+K]+	525.21908	160.9
[M+H-H2O]+	469.25318	178.3
[M+HCOO]-	531.25412	175.8
[M+CH3COO]-	545.26977	224.2
[M+Na-2H]-	507.23059	187.3
[M]+	486.25537	164.6
[M]-	486.25647	164.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26320

180.8

[M+Na]+

509.24514

176.6

[M-H]-

485.24864

177.3

[M+NH4]+

504.28974

184.9

[M+K]+

525.21908

160.9

[M+H-H2O]+

469.25318

178.3

[M+HCOO]-

531.25412

175.8

[M+CH3COO]-

545.26977

224.2

[M+Na-2H]-

507.23059

187.3

[M]+

486.25537

164.6

[M]-

486.25647

164.6

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-(isothiouronium)propionyl)-n,n''-dispirotripiperazinium dichloride 2hbr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe