PubChemLite - Cb30865 (C26H22BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C(=C2)Br)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1

InChI

InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)

InChIKey

SHNBLWMBWXIKMR-UHFFFAOYSA-N

Compound name

4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)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]+	516.10298	215.5
[M+Na]+	538.08492	225.3
[M-H]-	514.08842	218.2
[M+NH4]+	533.12952	219.6
[M+K]+	554.05886	208.8
[M+H-H2O]+	498.09296	203.1
[M+HCOO]-	560.09390	226.8
[M+CH3COO]-	574.10955	221.1
[M+Na-2H]-	536.07037	216.6
[M]+	515.09515	225.9
[M]-	515.09625	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10298

215.5

[M+Na]+

538.08492

225.3

[M-H]-

514.08842

218.2

[M+NH4]+

533.12952

219.6

[M+K]+

554.05886

208.8

[M+H-H2O]+

498.09296

203.1

[M+HCOO]-

560.09390

226.8

[M+CH3COO]-

574.10955

221.1

[M+Na-2H]-

536.07037

216.6

[M]+

515.09515

225.9

[M]-

515.09625

225.9

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

Cb30865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe