CID 3826920

743444-58-8

Structural Information

Molecular Formula
C16H24N4O4
SMILES
CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)O)CC(C)C
InChI
InChI=1S/C16H24N4O4/c1-4-5-8-19-14-13(15(23)18-16(19)24)20(9-10(2)3)11(17-14)6-7-12(21)22/h10H,4-9H2,1-3H3,(H,21,22)(H,18,23,24)
InChIKey
LPQYOHUQOMNZJF-UHFFFAOYSA-N
Compound name
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

336.17975 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.18703 179.8
[M+Na]+ 359.16897 189.8
[M-H]- 335.17247 177.5
[M+NH4]+ 354.21357 190.3
[M+K]+ 375.14291 184.7
[M+H-H2O]+ 319.17701 171.6
[M+HCOO]- 381.17795 194.9
[M+CH3COO]- 395.19360 209.4
[M+Na-2H]- 357.15442 179.0
[M]+ 336.17920 185.8
[M]- 336.18030 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.