CID 3010829

Wo-00194348

Structural Information

Molecular Formula
C12H16ClN5O3
SMILES
CC(=O)OCC(CCN1C=NC2=C1C(=NC(=N2)N)Cl)CO
InChI
InChI=1S/C12H16ClN5O3/c1-7(20)21-5-8(4-19)2-3-18-6-15-11-9(18)10(13)16-12(14)17-11/h6,8,19H,2-5H2,1H3,(H2,14,16,17)
InChIKey
RNXFMJWUBWEAFK-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-chloropurin-7-yl)-2-(hydroxymethyl)butyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.09418 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10146 168.4
[M+Na]+ 336.08340 178.2
[M-H]- 312.08690 166.7
[M+NH4]+ 331.12800 180.5
[M+K]+ 352.05734 173.6
[M+H-H2O]+ 296.09144 160.0
[M+HCOO]- 358.09238 181.7
[M+CH3COO]- 372.10803 204.1
[M+Na-2H]- 334.06885 170.8
[M]+ 313.09363 174.0
[M]- 313.09473 174.0
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

No patent data available for this compound.