CID 367013

Nsc636340

Structural Information

Molecular Formula
C22H26N8O4
SMILES
CCC(=O)CCC1=NC2=NN=C(N2C1=O)CCCCC3=NN=C4N3C(=O)C(=N4)CCC(=O)CC
InChI
InChI=1S/C22H26N8O4/c1-3-13(31)9-11-15-19(33)29-17(25-27-21(29)23-15)7-5-6-8-18-26-28-22-24-16(20(34)30(18)22)12-10-14(32)4-2/h3-12H2,1-2H3
InChIKey
NFJMPIGOBXSFJF-UHFFFAOYSA-N
Compound name
3-[4-[5-oxo-6-(3-oxopentyl)imidazo[2,1-c][1,2,4]triazol-3-yl]butyl]-6-(3-oxopentyl)imidazo[2,1-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.2077 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21498 211.4
[M+Na]+ 489.19692 221.0
[M-H]- 465.20042 213.6
[M+NH4]+ 484.24152 218.4
[M+K]+ 505.17086 216.9
[M+H-H2O]+ 449.20496 202.2
[M+HCOO]- 511.20590 225.8
[M+CH3COO]- 525.22155 236.3
[M+Na-2H]- 487.18237 203.3
[M]+ 466.20715 222.8
[M]- 466.20825 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.