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]+ 394.12768 189.0
[M+Na]+ 416.10962 200.1
[M-H]- 392.11312 190.4
[M+NH4]+ 411.15422 197.5
[M+K]+ 432.08356 193.1
[M+H-H2O]+ 376.11766 179.7
[M+HCOO]- 438.11860 202.2
[M+CH3COO]- 452.13425 218.5
[M+Na-2H]- 414.09507 190.7
[M]+ 393.11985 195.7
[M]- 393.12095 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.