CID 15567681

5-(5-butyl-2,4,6-trioxohexahydro-5-pyrimidinyl)pentanoic acid

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CCCCC1(C(=O)NC(=O)NC1=O)CCCCC(=O)O
InChI
InChI=1S/C13H20N2O5/c1-2-3-7-13(8-5-4-6-9(16)17)10(18)14-12(20)15-11(13)19/h2-8H2,1H3,(H,16,17)(H2,14,15,18,19,20)
InChIKey
OWYINPDSMPFVJL-UHFFFAOYSA-N
Compound name
5-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14448 164.6
[M+Na]+ 307.12642 170.1
[M-H]- 283.12992 160.6
[M+NH4]+ 302.17102 177.5
[M+K]+ 323.10036 166.3
[M+H-H2O]+ 267.13446 158.6
[M+HCOO]- 329.13540 177.1
[M+CH3COO]- 343.15105 193.8
[M+Na-2H]- 305.11187 164.8
[M]+ 284.13665 162.5
[M]- 284.13775 162.5
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