CID 3086734

Brn 5693699

Structural Information

Molecular Formula
C18H34N4O8S4
SMILES
C1C[N+]2(CCN1C(=O)CCSS(=O)(=O)O)CC[N+]3(CCN(CC3)C(=O)CCSS(=O)(=O)O)CC2
InChI
InChI=1S/C18H32N4O8S4/c23-17(1-15-31-33(25,26)27)19-3-7-21(8-4-19)11-13-22(14-12-21)9-5-20(6-10-22)18(24)2-16-32-34(28,29)30/h1-16H2/p+2
InChIKey
DRLUQHPSZIMNNZ-UHFFFAOYSA-P
Compound name
3,12-bis(3-sulfosulfanylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.126 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.13328 199.6
[M+Na]+ 585.11522 195.7
[M-H]- 561.11872 191.8
[M+NH4]+ 580.15982 199.6
[M+K]+ 601.08916 179.5
[M+H-H2O]+ 545.12326 200.1
[M+HCOO]- 607.12420 181.5
[M+CH3COO]- 621.13985 216.6
[M+Na-2H]- 583.10067 213.5
[M]+ 562.12545 187.6
[M]- 562.12655 187.6
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.