PubChemLite - Nsc633408 (C29H30ClN5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H30ClN5O/c30-22-6-3-7-23(19-22)34-17-15-33(16-18-34)13-11-27(36)35-14-10-25-24-8-1-2-9-26(24)32-28(25)29(35)21-5-4-12-31-20-21/h1-9,12,19-20,29,32H,10-11,13-18H2

InChIKey

WBNHOLRZSALXBA-UHFFFAOYSA-N

Compound name

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

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]+	500.22118	222.4
[M+Na]+	522.20312	227.3
[M-H]-	498.20662	226.9
[M+NH4]+	517.24772	224.6
[M+K]+	538.17706	216.2
[M+H-H2O]+	482.21116	206.7
[M+HCOO]-	544.21210	224.3
[M+CH3COO]-	558.22775	225.9
[M+Na-2H]-	520.18857	219.5
[M]+	499.21335	218.1
[M]-	499.21445	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22118

222.4

[M+Na]+

522.20312

227.3

[M-H]-

498.20662

226.9

[M+NH4]+

517.24772

224.6

[M+K]+

538.17706

216.2

[M+H-H2O]+

482.21116

206.7

[M+HCOO]-

544.21210

224.3

[M+CH3COO]-

558.22775

225.9

[M+Na-2H]-

520.18857

219.5

[M]+

499.21335

218.1

[M]-

499.21445

218.1

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

Nsc633408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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