CID 4919737

476481-14-8

Structural Information

Molecular Formula
C16H27N5O4
SMILES
CCCCNC1=NC2=C(N1CC(COC(C)C)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H27N5O4/c1-5-6-7-17-15-18-13-12(14(23)19-16(24)20(13)4)21(15)8-11(22)9-25-10(2)3/h10-11,22H,5-9H2,1-4H3,(H,17,18)(H,19,23,24)
InChIKey
GGFSPCXELJRNRW-UHFFFAOYSA-N
Compound name
8-(butylamino)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.2063 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21358 184.7
[M+Na]+ 376.19552 193.4
[M-H]- 352.19902 182.5
[M+NH4]+ 371.24012 194.3
[M+K]+ 392.16946 189.0
[M+H-H2O]+ 336.20356 176.1
[M+HCOO]- 398.20450 200.7
[M+CH3COO]- 412.22015 215.5
[M+Na-2H]- 374.18097 184.6
[M]+ 353.20575 190.6
[M]- 353.20685 190.6
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.