CID 3107955

331675-31-1

Structural Information

Molecular Formula
C17H20ClN5O4
SMILES
CCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H20ClN5O4/c1-3-19-16-20-14-13(15(25)21-17(26)22(14)2)23(16)8-11(24)9-27-12-6-4-10(18)5-7-12/h4-7,11,24H,3,8-9H2,1-2H3,(H,19,20)(H,21,25,26)
InChIKey
CIKMTOYMWDHAQN-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1204 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.127676 189.0
[M+Na]+ 416.109618 200.1
[M-H]- 392.113124 190.4
[M+NH4]+ 411.154223 197.5
[M+K]+ 432.083558 193.1
[M+H-H2O]+ 376.117660 179.7
[M+HCOO]- 438.118601 202.2
[M+CH3COO]- 452.134251 218.5
[M+Na-2H]- 414.095066 190.7
[M]+ 393.11985142 195.7
[M]- 393.12094858 195.7
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.