CID 3431977

332904-83-3

Structural Information

Molecular Formula
C20H25ClN6O4
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=C(C=C4)Cl)O)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H25ClN6O4/c1-24-7-9-26(10-8-24)19-22-17-16(18(29)23-20(30)25(17)2)27(19)11-14(28)12-31-15-5-3-13(21)4-6-15/h3-6,14,28H,7-12H2,1-2H3,(H,23,29,30)
InChIKey
LLADQGLHEJWCMU-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-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

448.16257 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16985 205.8
[M+Na]+ 471.15179 215.3
[M-H]- 447.15529 206.9
[M+NH4]+ 466.19639 208.9
[M+K]+ 487.12573 207.3
[M+H-H2O]+ 431.15983 193.9
[M+HCOO]- 493.16077 210.9
[M+CH3COO]- 507.17642 212.0
[M+Na-2H]- 469.13724 203.5
[M]+ 448.16202 208.6
[M]- 448.16312 208.6
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.