PubChemLite - Schembl4884795 (C28H27N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=C(C=C2)N=CN=C3NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C28H27N5O4/c1-2-37-28(35)20-4-3-5-22(16-20)32-27(34)19-6-11-25-24(17-19)26(30-18-29-25)31-21-7-9-23(10-8-21)33-12-14-36-15-13-33/h3-11,16-18H,2,12-15H2,1H3,(H,32,34)(H,29,30,31)

InChIKey

DZROWNCSTILLRP-UHFFFAOYSA-N

Compound name

ethyl 3-[[4-(4-morpholin-4-ylanilino)quinazoline-6-carbonyl]amino]benzoate

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]+	498.21358	219.0
[M+Na]+	520.19552	221.1
[M-H]-	496.19902	227.4
[M+NH4]+	515.24012	218.6
[M+K]+	536.16946	216.3
[M+H-H2O]+	480.20356	203.9
[M+HCOO]-	542.20450	231.9
[M+CH3COO]-	556.22015	223.7
[M+Na-2H]-	518.18097	221.8
[M]+	497.20575	216.5
[M]-	497.20685	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21358

219.0

[M+Na]+

520.19552

221.1

[M-H]-

496.19902

227.4

[M+NH4]+

515.24012

218.6

[M+K]+

536.16946

216.3

[M+H-H2O]+

480.20356

203.9

[M+HCOO]-

542.20450

231.9

[M+CH3COO]-

556.22015

223.7

[M+Na-2H]-

518.18097

221.8

[M]+

497.20575

216.5

[M]-

497.20685

216.5

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

Schembl4884795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe