PubChemLite - Atx-914 (C29H23BrN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)CC4=CC5=NC=C(N=C5C=C4)Br

InChI

InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3

InChIKey

ALANRBCCCQEPFZ-UHFFFAOYSA-N

Compound name

1-[(2-bromoquinoxalin-6-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

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]+	539.10774	224.3
[M+Na]+	561.08968	237.6
[M-H]-	537.09318	226.9
[M+NH4]+	556.13428	228.1
[M+K]+	577.06362	219.8
[M+H-H2O]+	521.09772	211.5
[M+HCOO]-	583.09866	233.0
[M+CH3COO]-	597.11431	230.0
[M+Na-2H]-	559.07513	225.3
[M]+	538.09991	238.1
[M]-	538.10101	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.10774

224.3

[M+Na]+

561.08968

237.6

[M-H]-

537.09318

226.9

[M+NH4]+

556.13428

228.1

[M+K]+

577.06362

219.8

[M+H-H2O]+

521.09772

211.5

[M+HCOO]-

583.09866

233.0

[M+CH3COO]-

597.11431

230.0

[M+Na-2H]-

559.07513

225.3

[M]+

538.09991

238.1

[M]-

538.10101

238.1

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

Atx-914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe