PubChemLite - Nsc600684 (C28H31N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C28H31N5O2/c1-20(2)21-8-10-25-24(18-21)28(35)33-19-22(9-11-26(33)30-25)27(34)29-12-13-31-14-16-32(17-15-31)23-6-4-3-5-7-23/h3-11,18-20H,12-17H2,1-2H3,(H,29,34)

InChIKey

XYYIYKRFSGVWQQ-UHFFFAOYSA-N

Compound name

11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide

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]+	470.25505	218.0
[M+Na]+	492.23699	222.9
[M-H]-	468.24049	222.6
[M+NH4]+	487.28159	220.9
[M+K]+	508.21093	214.6
[M+H-H2O]+	452.24503	203.2
[M+HCOO]-	514.24597	228.7
[M+CH3COO]-	528.26162	222.9
[M+Na-2H]-	490.22244	220.0
[M]+	469.24722	216.3
[M]-	469.24832	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25505

218.0

[M+Na]+

492.23699

222.9

[M-H]-

468.24049

222.6

[M+NH4]+

487.28159

220.9

[M+K]+

508.21093

214.6

[M+H-H2O]+

452.24503

203.2

[M+HCOO]-

514.24597

228.7

[M+CH3COO]-

528.26162

222.9

[M+Na-2H]-

490.22244

220.0

[M]+

469.24722

216.3

[M]-

469.24832

216.3

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

Nsc600684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe