CID 3086738

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

Structural Information

Molecular Formula
C22H38N4O4S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.23346 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24074 197.6
[M+Na]+ 509.22268 205.5
[M+NH4]+ 504.26728 206.1
[M+K]+ 525.19662 196.3
[M-H]- 485.22618 199.6
[M+Na-2H]- 507.20813 202.5
[M]+ 486.23291 200.5
[M]- 486.23401 200.5
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.