CID 3054210

Brn 0732481

Structural Information

Molecular Formula
C22H24N6O5
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CN=CC=C2)CC(=O)NC3=CN=CC=C3)CC
InChI
InChI=1S/C22H24N6O5/c1-3-22(4-2)19(31)27(13-17(29)25-15-7-5-9-23-11-15)21(33)28(20(22)32)14-18(30)26-16-8-6-10-24-12-16/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
NPKFYRIERBNEQZ-UHFFFAOYSA-N
Compound name
2-[5,5-diethyl-2,4,6-trioxo-3-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-diazinan-1-yl]-N-pyridin-3-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.18082 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18810 206.5
[M+Na]+ 475.17004 211.6
[M-H]- 451.17354 210.7
[M+NH4]+ 470.21464 210.3
[M+K]+ 491.14398 207.1
[M+H-H2O]+ 435.17808 194.3
[M+HCOO]- 497.17902 221.6
[M+CH3COO]- 511.19467 237.3
[M+Na-2H]- 473.15549 207.7
[M]+ 452.18027 206.6
[M]- 452.18137 206.6
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.