PubChemLite - Nsc633407 (C29H31N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H31N5O/c35-27(13-15-32-17-19-33(20-18-32)23-8-2-1-3-9-23)34-16-12-25-24-10-4-5-11-26(24)31-28(25)29(34)22-7-6-14-30-21-22/h1-11,14,21,29,31H,12-13,15-20H2

InChIKey

YPDZCOXYCXOQOH-UHFFFAOYSA-N

Compound name

3-(4-phenylpiperazin-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]+	466.26015	215.3
[M+Na]+	488.24209	218.7
[M-H]-	464.24559	219.9
[M+NH4]+	483.28669	217.7
[M+K]+	504.21603	208.3
[M+H-H2O]+	448.25013	199.8
[M+HCOO]-	510.25107	221.8
[M+CH3COO]-	524.26672	219.0
[M+Na-2H]-	486.22754	213.7
[M]+	465.25232	208.2
[M]-	465.25342	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.26015

215.3

[M+Na]+

488.24209

218.7

[M-H]-

464.24559

219.9

[M+NH4]+

483.28669

217.7

[M+K]+

504.21603

208.3

[M+H-H2O]+

448.25013

199.8

[M+HCOO]-

510.25107

221.8

[M+CH3COO]-

524.26672

219.0

[M+Na-2H]-

486.22754

213.7

[M]+

465.25232

208.2

[M]-

465.25342

208.2

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

Nsc633407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe