CID 46833780

Ly2828360

Structural Information

Molecular Formula
C22H27ClN6O
SMILES
CC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(N2C4CCOCC4)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3
InChIKey
UCMNDPDJRSEZPL-UHFFFAOYSA-N
Compound name
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

17
Patents

426.19348 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20076 208.8
[M+Na]+ 449.18270 216.5
[M-H]- 425.18620 213.8
[M+NH4]+ 444.22730 211.9
[M+K]+ 465.15664 208.5
[M+H-H2O]+ 409.19074 193.4
[M+HCOO]- 471.19168 211.9
[M+CH3COO]- 485.20733 214.5
[M+Na-2H]- 447.16815 205.6
[M]+ 426.19293 206.5
[M]- 426.19403 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe