CID 135459823

Schembl9583221

Structural Information

Molecular Formula
C17H25N5O6
SMILES
CCCC(=O)OCC(COC(=O)CCC)OCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C17H25N5O6/c1-3-5-12(23)26-7-11(8-27-13(24)6-4-2)28-10-22-9-19-14-15(22)20-17(18)21-16(14)25/h9,11H,3-8,10H2,1-2H3,(H3,18,20,21,25)
InChIKey
CMRKKYSEZYTYFG-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxypropyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

395.18048 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18776 190.4
[M+Na]+ 418.16970 196.8
[M-H]- 394.17320 188.4
[M+NH4]+ 413.21430 197.8
[M+K]+ 434.14364 194.3
[M+H-H2O]+ 378.17774 180.8
[M+HCOO]- 440.17868 206.6
[M+CH3COO]- 454.19433 220.6
[M+Na-2H]- 416.15515 190.3
[M]+ 395.17993 198.0
[M]- 395.18103 198.0
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

patents stripe