CID 3044336

7-(3-oxobutyl)-1,3-di-n-butylxanthine

Structural Information

Molecular Formula
C17H26N4O3
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CCC(=O)C
InChI
InChI=1S/C17H26N4O3/c1-4-6-9-20-15-14(19(12-18-15)11-8-13(3)22)16(23)21(17(20)24)10-7-5-2/h12H,4-11H2,1-3H3
InChIKey
KTXQLVQIEDPKAS-UHFFFAOYSA-N
Compound name
1,3-dibutyl-7-(3-oxobutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

334.2005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.207776 180.7
[M+Na]+ 357.189718 191.7
[M-H]- 333.193224 180.6
[M+NH4]+ 352.234323 192.8
[M+K]+ 373.163658 186.6
[M+H-H2O]+ 317.197760 171.6
[M+HCOO]- 379.198701 199.2
[M+CH3COO]- 393.214351 213.9
[M+Na-2H]- 355.175166 181.2
[M]+ 334.19995142 189.8
[M]- 334.20104858 189.8
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