CID 21905841

Cp-945,598 metabolite m5

Structural Information

Molecular Formula
C22H17Cl2N5O
SMILES
C1CN(CCC1=O)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H17Cl2N5O/c23-14-5-7-15(8-6-14)29-20(17-3-1-2-4-18(17)24)27-19-21(25-13-26-22(19)29)28-11-9-16(30)10-12-28/h1-8,13H,9-12H2
InChIKey
WBBSJAOABKSIBV-UHFFFAOYSA-N
Compound name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

437.08102 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08830 203.7
[M+Na]+ 460.07024 214.5
[M-H]- 436.07374 209.6
[M+NH4]+ 455.11484 209.6
[M+K]+ 476.04418 204.5
[M+H-H2O]+ 420.07828 189.1
[M+HCOO]- 482.07922 208.3
[M+CH3COO]- 496.09487 211.0
[M+Na-2H]- 458.05569 203.3
[M]+ 437.08047 205.3
[M]- 437.08157 205.3
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