PubChemLite - Otenabant (C25H25Cl2N7O)

Structural Information

Molecular Formula

SMILES

CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N

InChI

InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)

InChIKey

UNAZAADNBYXMIV-UHFFFAOYSA-N

Compound name

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	510.15703	217.4
[M+Na]+	532.13897	233.9
[M+NH4]+	527.18357	224.7
[M+K]+	548.11291	224.6
[M-H]-	508.14247	224.1
[M+Na-2H]-	530.12442	227.6
[M]+	509.14920	222.4
[M]-	509.15030	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15703

217.4

[M+Na]+

532.13897

233.9

[M+NH4]+

527.18357

224.7

[M+K]+

548.11291

224.6

[M-H]-

508.14247

224.1

[M+Na-2H]-

530.12442

227.6

[M]+

509.14920

222.4

[M]-

509.15030

222.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Otenabant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe