PubChemLite - Chembl110168 (C31H38N6O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=CC(=NC2=C1N=C(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OCC

InChI

InChI=1S/C31H38N6O2/c1-5-37(6-2)20-14-15-22(4)32-25-21-26(34-31(38)39-7-3)33-30-29(25)35-27(23-16-10-8-11-17-23)28(36-30)24-18-12-9-13-19-24/h8-13,16-19,21-22H,5-7,14-15,20H2,1-4H3,(H2,32,33,34,36,38)

InChIKey

ZYNOWIYBJHDAJQ-UHFFFAOYSA-N

Compound name

ethyl N-[8-[5-(diethylamino)pentan-2-ylamino]-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate

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]+	527.31288	233.1
[M+Na]+	549.29482	234.8
[M-H]-	525.29832	239.5
[M+NH4]+	544.33942	234.5
[M+K]+	565.26876	228.9
[M+H-H2O]+	509.30286	218.4
[M+HCOO]-	571.30380	250.2
[M+CH3COO]-	585.31945	260.0
[M+Na-2H]-	547.28027	234.8
[M]+	526.30505	236.5
[M]-	526.30615	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.31288

233.1

[M+Na]+

549.29482

234.8

[M-H]-

525.29832

239.5

[M+NH4]+

544.33942

234.5

[M+K]+

565.26876

228.9

[M+H-H2O]+

509.30286

218.4

[M+HCOO]-

571.30380

250.2

[M+CH3COO]-

585.31945

260.0

[M+Na-2H]-

547.28027

234.8

[M]+

526.30505

236.5

[M]-

526.30615

236.5

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

Chembl110168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe