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]+ 353.207106 185.0
[M+Na]+ 375.189048 188.4
[M-H]- 351.192554 186.0
[M+NH4]+ 370.233653 194.4
[M+K]+ 391.162988 184.8
[M+H-H2O]+ 335.197090 176.2
[M+HCOO]- 397.198031 195.9
[M+CH3COO]- 411.213681 213.0
[M+Na-2H]- 373.174496 180.4
[M]+ 352.19928142 181.9
[M]- 352.20037858 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