CID 10155164

97845-60-8

Structural Information

Molecular Formula
C14H18ClN5O4
SMILES
CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
InChI
InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
InChIKey
KXPSHSVVYGZKAV-UHFFFAOYSA-N
Compound name
[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

355.10474 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11202 178.2
[M+Na]+ 378.09396 187.4
[M-H]- 354.09746 177.8
[M+NH4]+ 373.13856 189.1
[M+K]+ 394.06790 183.8
[M+H-H2O]+ 338.10200 169.4
[M+HCOO]- 400.10294 191.9
[M+CH3COO]- 414.11859 213.9
[M+Na-2H]- 376.07941 179.2
[M]+ 355.10419 186.5
[M]- 355.10529 186.5
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