PubChemLite - Nsc633403 (C28H30ClN5)

Structural Information

Molecular Formula

SMILES

C1CN(C(C2=C1C3=CC=CC=C3N2)C4=CN=CC=C4)CCN5CCN(CC5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C28H30ClN5/c29-22-6-3-7-23(19-22)33-16-13-32(14-17-33)15-18-34-12-10-25-24-8-1-2-9-26(24)31-27(25)28(34)21-5-4-11-30-20-21/h1-9,11,19-20,28,31H,10,12-18H2

InChIKey

NNFQREQCAICLQH-UHFFFAOYSA-N

Compound name

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-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]+	472.22624	217.1
[M+Na]+	494.20818	222.8
[M-H]-	470.21168	221.4
[M+NH4]+	489.25278	220.7
[M+K]+	510.18212	211.0
[M+H-H2O]+	454.21622	201.1
[M+HCOO]-	516.21716	219.9
[M+CH3COO]-	530.23281	221.2
[M+Na-2H]-	492.19363	215.3
[M]+	471.21841	212.3
[M]-	471.21951	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.22624

217.1

[M+Na]+

494.20818

222.8

[M-H]-

470.21168

221.4

[M+NH4]+

489.25278

220.7

[M+K]+

510.18212

211.0

[M+H-H2O]+

454.21622

201.1

[M+HCOO]-

516.21716

219.9

[M+CH3COO]-

530.23281

221.2

[M+Na-2H]-

492.19363

215.3

[M]+

471.21841

212.3

[M]-

471.21951

212.3

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

Nsc633403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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