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

35
Patents

334.2005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.20778 180.7
[M+Na]+ 357.18972 191.7
[M-H]- 333.19322 180.6
[M+NH4]+ 352.23432 192.8
[M+K]+ 373.16366 186.6
[M+H-H2O]+ 317.19776 171.6
[M+HCOO]- 379.19870 199.2
[M+CH3COO]- 393.21435 213.9
[M+Na-2H]- 355.17517 181.2
[M]+ 334.19995 189.8
[M]- 334.20105 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