PubChemLite - Nsc633397 (C28H29N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29N5O/c34-26(20-31-15-17-32(18-16-31)22-8-2-1-3-9-22)33-14-12-24-23-10-4-5-11-25(23)30-27(24)28(33)21-7-6-13-29-19-21/h1-11,13,19,28,30H,12,14-18,20H2

InChIKey

LDUINWUBBPJMRQ-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-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]+	452.24448	211.3
[M+Na]+	474.22642	215.2
[M-H]-	450.22992	216.1
[M+NH4]+	469.27102	214.4
[M+K]+	490.20036	205.0
[M+H-H2O]+	434.23446	196.0
[M+HCOO]-	496.23540	218.2
[M+CH3COO]-	510.25105	215.5
[M+Na-2H]-	472.21187	210.3
[M]+	451.23665	204.0
[M]-	451.23775	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.24448

211.3

[M+Na]+

474.22642

215.2

[M-H]-

450.22992

216.1

[M+NH4]+

469.27102

214.4

[M+K]+

490.20036

205.0

[M+H-H2O]+

434.23446

196.0

[M+HCOO]-

496.23540

218.2

[M+CH3COO]-

510.25105

215.5

[M+Na-2H]-

472.21187

210.3

[M]+

451.23665

204.0

[M]-

451.23775

204.0

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

Nsc633397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe