PubChemLite - Tak-901 (C28H32N4O3S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C3=C2C4=C(N3)N=CC(=C4)C)C)C(=O)NC5CCN(CC5)C

InChI

InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)

InChIKey

WKDACQVEJIVHMZ-UHFFFAOYSA-N

Compound name

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-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]+	505.22678	224.4
[M+Na]+	527.20872	231.6
[M-H]-	503.21222	230.7
[M+NH4]+	522.25332	230.4
[M+K]+	543.18266	223.6
[M+H-H2O]+	487.21676	214.7
[M+HCOO]-	549.21770	231.6
[M+CH3COO]-	563.23335	230.4
[M+Na-2H]-	525.19417	222.9
[M]+	504.21895	226.3
[M]-	504.22005	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22678

224.4

[M+Na]+

527.20872

231.6

[M-H]-

503.21222

230.7

[M+NH4]+

522.25332

230.4

[M+K]+

543.18266

223.6

[M+H-H2O]+

487.21676

214.7

[M+HCOO]-

549.21770

231.6

[M+CH3COO]-

563.23335

230.4

[M+Na-2H]-

525.19417

222.9

[M]+

504.21895

226.3

[M]-

504.22005

226.3

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

Tak-901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe