CID 3086740

N,n'''-di-(beta-(acetylthio)ethyl)-n',n''-dispirotripiperazinium dichloride

Structural Information

Molecular Formula
C20H38N4O2S2
SMILES
CC(=O)SCCN1CC[N+]2(CC1)CC[N+]3(CCN(CC3)CCSC(=O)C)CC2
InChI
InChI=1S/C20H38N4O2S2/c1-19(25)27-17-7-21-3-9-23(10-4-21)13-15-24(16-14-23)11-5-22(6-12-24)8-18-28-20(2)26/h3-18H2,1-2H3/q+2
InChIKey
LXCOWUVBTPZQME-UHFFFAOYSA-N
Compound name
S-[2-[12-(2-acetylsulfanylethyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.24362 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.25090 187.8
[M+Na]+ 453.23284 187.0
[M-H]- 429.23634 186.1
[M+NH4]+ 448.27744 196.2
[M+K]+ 469.20678 172.0
[M+H-H2O]+ 413.24088 183.8
[M+HCOO]- 475.24182 181.7
[M+CH3COO]- 489.25747 208.2
[M+Na-2H]- 451.21829 190.3
[M]+ 430.24307 177.7
[M]- 430.24417 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.