CID 3107933

331675-17-3

Structural Information

Molecular Formula
C17H20ClN5O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCO)CC(COC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H20ClN5O5/c1-22-14-13(15(26)21-17(22)27)23(16(20-14)19-6-7-24)8-11(25)9-28-12-4-2-10(18)3-5-12/h2-5,11,24-25H,6-9H2,1H3,(H,19,20)(H,21,26,27)
InChIKey
ODZDFAJGKZBKMP-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1153 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12258 190.4
[M+Na]+ 432.10452 200.7
[M-H]- 408.10802 190.7
[M+NH4]+ 427.14912 197.5
[M+K]+ 448.07846 193.9
[M+H-H2O]+ 392.11256 181.4
[M+HCOO]- 454.11350 202.4
[M+CH3COO]- 468.12915 218.8
[M+Na-2H]- 430.08997 192.1
[M]+ 409.11475 196.8
[M]- 409.11585 196.8
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.