PubChemLite - Schembl4892588 (C28H32N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C28H32N6O2/c1-32-10-12-33(13-11-32)19-24-7-9-27(36-24)21-2-8-26-25(18-21)28(30-20-29-26)31-22-3-5-23(6-4-22)34-14-16-35-17-15-34/h2-9,18,20H,10-17,19H2,1H3,(H,29,30,31)

InChIKey

QABTZFBGWKUZJC-UHFFFAOYSA-N

Compound name

6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

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]+	485.26595	219.0
[M+Na]+	507.24789	222.9
[M-H]-	483.25139	228.4
[M+NH4]+	502.29249	217.5
[M+K]+	523.22183	216.3
[M+H-H2O]+	467.25593	202.9
[M+HCOO]-	529.25687	227.6
[M+CH3COO]-	543.27252	223.5
[M+Na-2H]-	505.23334	217.8
[M]+	484.25812	214.4
[M]-	484.25922	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26595

219.0

[M+Na]+

507.24789

222.9

[M-H]-

483.25139

228.4

[M+NH4]+

502.29249

217.5

[M+K]+

523.22183

216.3

[M+H-H2O]+

467.25593

202.9

[M+HCOO]-

529.25687

227.6

[M+CH3COO]-

543.27252

223.5

[M+Na-2H]-

505.23334

217.8

[M]+

484.25812

214.4

[M]-

484.25922

214.4

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

Schembl4892588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe