CID 125160

Ahpa isobutyl ester

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CCC(C)OC(=O)C(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C12H17N5O3/c1-3-7(2)20-12(19)8(18)4-17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,3-4H2,1-2H3,(H2,13,14,15)
InChIKey
NZGSPYJUPRILCT-UHFFFAOYSA-N
Compound name
butan-2-yl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

279.13315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 163.5
[M+Na]+ 302.12237 171.6
[M-H]- 278.12587 161.9
[M+NH4]+ 297.16697 175.8
[M+K]+ 318.09631 169.1
[M+H-H2O]+ 262.13041 154.7
[M+HCOO]- 324.13135 180.6
[M+CH3COO]- 338.14700 200.2
[M+Na-2H]- 300.10782 166.0
[M]+ 279.13260 166.4
[M]- 279.13370 166.4
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.