PubChemLite - 1059734-66-5 (C30H27N5O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5

InChI

InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)

InChIKey

KLRRGBHZCJLIEL-UHFFFAOYSA-N

Compound name

N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

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]+	474.22884	221.5
[M+Na]+	496.21078	238.5
[M+NH4]+	491.25538	228.7
[M+K]+	512.18472	227.4
[M-H]-	472.21428	232.2
[M+Na-2H]-	494.19623	234.0
[M]+	473.22101	227.2
[M]-	473.22211	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22884

221.5

[M+Na]+

496.21078

238.5

[M+NH4]+

491.25538

228.7

[M+K]+

512.18472

227.4

[M-H]-

472.21428

232.2

[M+Na-2H]-

494.19623

234.0

[M]+

473.22101

227.2

[M]-

473.22211

227.2

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

1059734-66-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe