CID 3126105

332103-56-7

Structural Information

Molecular Formula
C20H24Cl2N6O4
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC(COC4=C(C=C(C=C4)Cl)Cl)O)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H24Cl2N6O4/c1-25-5-7-27(8-6-25)19-23-17-16(18(30)24-20(31)26(17)2)28(19)10-13(29)11-32-15-4-3-12(21)9-14(15)22/h3-4,9,13,29H,5-8,10-11H2,1-2H3,(H,24,30,31)
InChIKey
KIFWVDMPJZQZQI-UHFFFAOYSA-N
Compound name
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1236 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.13088 208.8
[M+Na]+ 505.11282 219.2
[M-H]- 481.11632 209.5
[M+NH4]+ 500.15742 211.4
[M+K]+ 521.08676 211.0
[M+H-H2O]+ 465.12086 197.2
[M+HCOO]- 527.12180 208.9
[M+CH3COO]- 541.13745 214.7
[M+Na-2H]- 503.09827 205.4
[M]+ 482.12305 213.0
[M]- 482.12415 213.0
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.