CID 362242

Nsc625846

Structural Information

Molecular Formula
C19H24N8O6S2
SMILES
CS(=O)(=O)CC1=NC2=NN=C(N2C1=O)CCCCCCCC3=NN=C4N3C(=O)C(=N4)CS(=O)(=O)C
InChI
InChI=1S/C19H24N8O6S2/c1-34(30,31)10-12-16(28)26-14(22-24-18(26)20-12)8-6-4-3-5-7-9-15-23-25-19-21-13(11-35(2,32)33)17(29)27(15)19/h3-11H2,1-2H3
InChIKey
ILLSAKAQRZKXAU-UHFFFAOYSA-N
Compound name
6-(methylsulfonylmethyl)-3-[7-[6-(methylsulfonylmethyl)-5-oxoimidazo[2,1-c][1,2,4]triazol-3-yl]heptyl]imidazo[2,1-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.12604 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.13332 227.5
[M+Na]+ 547.11526 240.6
[M-H]- 523.11876 231.2
[M+NH4]+ 542.15986 234.4
[M+K]+ 563.08920 237.4
[M+H-H2O]+ 507.12330 225.1
[M+HCOO]- 569.12424 234.2
[M+CH3COO]- 583.13989 237.0
[M+Na-2H]- 545.10071 222.6
[M]+ 524.12549 242.7
[M]- 524.12659 242.7
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.