CID 10480380

N-desethyl otenabant

Structural Information

Molecular Formula
C23H21Cl2N7O
SMILES
C1CN(CCC1(C(=O)N)N)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H21Cl2N7O/c24-14-5-7-15(8-6-14)32-19(16-3-1-2-4-17(16)25)30-18-20(28-13-29-21(18)32)31-11-9-23(27,10-12-31)22(26)33/h1-8,13H,9-12,27H2,(H2,26,33)
InChIKey
YBQGLTGAHBCMME-UHFFFAOYSA-N
Compound name
4-amino-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

481.11847 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12575 209.7
[M+Na]+ 504.10769 219.3
[M-H]- 480.11119 215.6
[M+NH4]+ 499.15229 215.0
[M+K]+ 520.08163 209.9
[M+H-H2O]+ 464.11573 196.1
[M+HCOO]- 526.11667 214.8
[M+CH3COO]- 540.13232 216.1
[M+Na-2H]- 502.09314 210.0
[M]+ 481.11792 209.4
[M]- 481.11902 209.4
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.