CID 339095

33365-71-8

Structural Information

Molecular Formula
C18H24ClN5O5
SMILES
CCOC(=O)C(CCCCN1C=NC2=C1C(=NC=N2)Cl)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C18H24ClN5O5/c1-4-28-16(26)18(23-12(3)25,17(27)29-5-2)8-6-7-9-24-11-22-15-13(24)14(19)20-10-21-15/h10-11H,4-9H2,1-3H3,(H,23,25)
InChIKey
QSGBDGARFWEUCX-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-[4-(6-chloropurin-7-yl)butyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.1466 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.15388 197.8
[M+Na]+ 448.13582 204.6
[M-H]- 424.13932 197.4
[M+NH4]+ 443.18042 205.7
[M+K]+ 464.10976 201.3
[M+H-H2O]+ 408.14386 188.6
[M+HCOO]- 470.14480 209.4
[M+CH3COO]- 484.16045 225.8
[M+Na-2H]- 446.12127 200.0
[M]+ 425.14605 208.0
[M]- 425.14715 208.0
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.