CID 362248

Nsc625852

Structural Information

Molecular Formula
C31H44N8O4
SMILES
CCCCCC(=O)C(C)C1=NC2=NN=C(N2C1=O)CCCCCCCC3=NN=C4N3C(=O)C(=N4)C(C)C(=O)CCCCC
InChI
InChI=1S/C31H44N8O4/c1-5-7-12-16-22(40)20(3)26-28(42)38-24(34-36-30(38)32-26)18-14-10-9-11-15-19-25-35-37-31-33-27(29(43)39(25)31)21(4)23(41)17-13-8-6-2/h20-21H,5-19H2,1-4H3
InChIKey
LJLRIOKCNULYRK-UHFFFAOYSA-N
Compound name
6-(3-oxooctan-2-yl)-3-[7-[5-oxo-6-(3-oxooctan-2-yl)imidazo[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

592.3486 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.35588 245.3
[M+Na]+ 615.33782 250.0
[M-H]- 591.34132 246.7
[M+NH4]+ 610.38242 247.2
[M+K]+ 631.31176 245.7
[M+H-H2O]+ 575.34586 235.7
[M+HCOO]- 637.34680 255.0
[M+CH3COO]- 651.36245 260.9
[M+Na-2H]- 613.32327 232.0
[M]+ 592.34805 258.2
[M]- 592.34915 258.2
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.