PubChemLite - Chembl4476394 (C26H33ClN4O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(C(=C1)Cl)OC)N2CCN(CC2)CC(CCNC(=O)C3=CC4=CC=CC=C4N3)O

InChI

InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)

InChIKey

NRSBRNRWCATXOT-UHFFFAOYSA-N

Compound name

N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-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]+	485.23140	219.2
[M+Na]+	507.21334	231.1
[M+NH4]+	502.25794	224.1
[M+K]+	523.18728	225.5
[M-H]-	483.21684	222.6
[M+Na-2H]-	505.19879	223.5
[M]+	484.22357	221.8
[M]-	484.22467	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23140

219.2

[M+Na]+

507.21334

231.1

[M+NH4]+

502.25794

224.1

[M+K]+

523.18728

225.5

[M-H]-

483.21684

222.6

[M+Na-2H]-

505.19879

223.5

[M]+

484.22357

221.8

[M]-

484.22467

221.8

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

Chembl4476394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe