CID 493816

Isobutyl 3-(6-amino-9h-purin-9-yl)-2-hydroxypropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
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

patents stripe