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]+ 482.125746 209.7
[M+Na]+ 504.107688 219.3
[M-H]- 480.111194 215.6
[M+NH4]+ 499.152293 215.0
[M+K]+ 520.081628 209.9
[M+H-H2O]+ 464.115730 196.1
[M+HCOO]- 526.116671 214.8
[M+CH3COO]- 540.132321 216.1
[M+Na-2H]- 502.093136 210.0
[M]+ 481.11792142 209.4
[M]- 481.11901858 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

literature stripe

Patent stripe

patents stripe