PubChemLite - Schembl4882893 (C27H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=CN=C3NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H27N5O2/c1-19-2-4-20(5-3-19)17-28-27(33)21-6-11-25-24(16-21)26(30-18-29-25)31-22-7-9-23(10-8-22)32-12-14-34-15-13-32/h2-11,16,18H,12-15,17H2,1H3,(H,28,33)(H,29,30,31)

InChIKey

WUBUTNAGLVVYBD-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]-4-(4-morpholin-4-ylanilino)quinazoline-6-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]+	454.22374	211.2
[M+Na]+	476.20568	214.5
[M-H]-	452.20918	219.7
[M+NH4]+	471.25028	213.1
[M+K]+	492.17962	207.9
[M+H-H2O]+	436.21372	196.3
[M+HCOO]-	498.21466	225.0
[M+CH3COO]-	512.23031	216.8
[M+Na-2H]-	474.19113	215.1
[M]+	453.21591	207.1
[M]-	453.21701	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22374

211.2

[M+Na]+

476.20568

214.5

[M-H]-

452.20918

219.7

[M+NH4]+

471.25028

213.1

[M+K]+

492.17962

207.9

[M+H-H2O]+

436.21372

196.3

[M+HCOO]-

498.21466

225.0

[M+CH3COO]-

512.23031

216.8

[M+Na-2H]-

474.19113

215.1

[M]+

453.21591

207.1

[M]-

453.21701

207.1

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

Schembl4882893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe