PubChemLite - Nsc633398 (C28H28ClN5O)

Structural Information

Molecular Formula

SMILES

C1CN(C(C2=C1C3=CC=CC=C3N2)C4=CN=CC=C4)C(=O)CN5CCN(CC5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C28H28ClN5O/c29-21-6-3-7-22(17-21)33-15-13-32(14-16-33)19-26(35)34-12-10-24-23-8-1-2-9-25(23)31-27(24)28(34)20-5-4-11-30-18-20/h1-9,11,17-18,28,31H,10,12-16,19H2

InChIKey

SYPKBQIMDNYPFL-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

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]+	486.20552	218.4
[M+Na]+	508.18746	223.8
[M-H]-	484.19096	223.1
[M+NH4]+	503.23206	221.2
[M+K]+	524.16140	212.9
[M+H-H2O]+	468.19550	202.9
[M+HCOO]-	530.19644	220.7
[M+CH3COO]-	544.21209	222.4
[M+Na-2H]-	506.17291	216.0
[M]+	485.19769	213.9
[M]-	485.19879	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20552

218.4

[M+Na]+

508.18746

223.8

[M-H]-

484.19096

223.1

[M+NH4]+

503.23206

221.2

[M+K]+

524.16140

212.9

[M+H-H2O]+

468.19550

202.9

[M+HCOO]-

530.19644

220.7

[M+CH3COO]-

544.21209

222.4

[M+Na-2H]-

506.17291

216.0

[M]+

485.19769

213.9

[M]-

485.19879

213.9

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

Nsc633398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe