PubChemLite - Nsc633413 (C29H32ClN5)

Structural Information

Molecular Formula

SMILES

C1CN(C(C2=C1C3=CC=CC=C3N2)C4=CN=CC=C4)CCCN5CCN(CC5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C29H32ClN5/c30-23-7-3-8-24(20-23)34-18-16-33(17-19-34)13-5-14-35-15-11-26-25-9-1-2-10-27(25)32-28(26)29(35)22-6-4-12-31-21-22/h1-4,6-10,12,20-21,29,32H,5,11,13-19H2

InChIKey

SWRGZBWFGHMEOU-UHFFFAOYSA-N

Compound name

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

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]+	486.24190	221.0
[M+Na]+	508.22384	226.2
[M-H]-	484.22734	225.2
[M+NH4]+	503.26844	224.0
[M+K]+	524.19778	214.3
[M+H-H2O]+	468.23188	204.9
[M+HCOO]-	530.23282	223.5
[M+CH3COO]-	544.24847	224.7
[M+Na-2H]-	506.20929	218.8
[M]+	485.23407	216.5
[M]-	485.23517	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.24190

221.0

[M+Na]+

508.22384

226.2

[M-H]-

484.22734

225.2

[M+NH4]+

503.26844

224.0

[M+K]+

524.19778

214.3

[M+H-H2O]+

468.23188

204.9

[M+HCOO]-

530.23282

223.5

[M+CH3COO]-

544.24847

224.7

[M+Na-2H]-

506.20929

218.8

[M]+

485.23407

216.5

[M]-

485.23517

216.5

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

Nsc633413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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