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

20
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.