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

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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.