CID 30595

21330-96-1

Structural Information

Molecular Formula
C18H28N2O5
SMILES
CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)CCC
InChI
InChI=1S/C18H28N2O5/c1-3-5-7-14-16(22)19-18(24)20(17(14)23)12-8-10-13(11-9-12)25-15(21)6-4-2/h12-14H,3-11H2,1-2H3,(H,19,22,24)
InChIKey
XEMOGWRUSUEBDA-UHFFFAOYSA-N
Compound name
[4-(5-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)cyclohexyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

352.19983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 185.0
[M+Na]+ 375.18905 188.4
[M-H]- 351.19255 186.0
[M+NH4]+ 370.23365 194.4
[M+K]+ 391.16299 184.8
[M+H-H2O]+ 335.19709 176.2
[M+HCOO]- 397.19803 195.9
[M+CH3COO]- 411.21368 213.0
[M+Na-2H]- 373.17450 180.4
[M]+ 352.19928 181.9
[M]- 352.20038 181.9
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

patents stripe