CID 21905804

Y0kjg11pjr

Structural Information

Molecular Formula
C23H20Cl2N6O2
SMILES
C1CN(CCC1(C(=O)O)N)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H20Cl2N6O2/c24-14-5-7-15(8-6-14)31-19(16-3-1-2-4-17(16)25)29-18-20(27-13-28-21(18)31)30-11-9-23(26,10-12-30)22(32)33/h1-8,13H,9-12,26H2,(H,32,33)
InChIKey
YWNQMJJLXLOBIK-UHFFFAOYSA-N
Compound name
4-amino-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

482.10248 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.10976 208.5
[M+Na]+ 505.09170 218.1
[M-H]- 481.09520 213.7
[M+NH4]+ 500.13630 213.5
[M+K]+ 521.06564 209.1
[M+H-H2O]+ 465.09974 195.1
[M+HCOO]- 527.10068 211.8
[M+CH3COO]- 541.11633 214.8
[M+Na-2H]- 503.07715 208.5
[M]+ 482.10193 209.1
[M]- 482.10303 209.1
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