CID 3086736

Brn 5679168

Structural Information

Molecular Formula
C16H34N4O6S4
SMILES
C1C[N+]2(CCN1CCSS(=O)(=O)O)CC[N+]3(CCN(CC3)CCSS(=O)(=O)O)CC2
InChI
InChI=1S/C16H32N4O6S4/c21-29(22,23)27-15-5-17-1-7-19(8-2-17)11-13-20(14-12-19)9-3-18(4-10-20)6-16-28-30(24,25)26/h1-16H2/p+2
InChIKey
OMASQOFREJDMSA-UHFFFAOYSA-P
Compound name
3,12-bis(2-sulfosulfanylethyl)-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

506.1361 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14338 189.8
[M+Na]+ 529.12532 188.2
[M-H]- 505.12882 182.7
[M+NH4]+ 524.16992 192.6
[M+K]+ 545.09926 170.9
[M+H-H2O]+ 489.13336 189.6
[M+HCOO]- 551.13430 173.6
[M+CH3COO]- 565.14995 209.4
[M+Na-2H]- 527.11077 203.1
[M]+ 506.13555 177.1
[M]- 506.13665 177.1
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.