CID 3076052

129750-87-4

Structural Information

Molecular Formula
C19H28N2O5
SMILES
CC(C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3)C(=O)O
InChI
InChI=1S/C19H28N2O5/c1-12(18(24)25)15-16(22)20(13-8-4-2-5-9-13)19(26)21(17(15)23)14-10-6-3-7-11-14/h12-15H,2-11H2,1H3,(H,24,25)
InChIKey
IOQANIVKSWUCRX-UHFFFAOYSA-N
Compound name
2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.19983 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.20711 187.4
[M+Na]+ 387.18905 188.0
[M-H]- 363.19255 190.6
[M+NH4]+ 382.23365 195.2
[M+K]+ 403.16299 184.9
[M+H-H2O]+ 347.19709 177.7
[M+HCOO]- 409.19803 193.7
[M+CH3COO]- 423.21368 215.2
[M+Na-2H]- 385.17450 180.6
[M]+ 364.19928 177.2
[M]- 364.20038 177.2
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.