PubChemLite - Brn 4773721 (C28H25BrN4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CN4C(=O)C5=CC=CC=C5C4=O)O

InChI

InChI=1S/C28H25BrN4O4/c1-3-31(4-2)15-17-13-19(10-12-24(17)34)33-25(30-23-11-9-18(29)14-22(23)28(33)37)16-32-26(35)20-7-5-6-8-21(20)27(32)36/h5-14,34H,3-4,15-16H2,1-2H3

InChIKey

QKNAEJPIYXJCDH-UHFFFAOYSA-N

Compound name

2-[[6-bromo-3-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

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]+	561.11318	228.8
[M+Na]+	583.09512	239.3
[M-H]-	559.09862	239.1
[M+NH4]+	578.13972	236.5
[M+K]+	599.06906	226.5
[M+H-H2O]+	543.10316	223.6
[M+HCOO]-	605.10410	242.5
[M+CH3COO]-	619.11975	237.5
[M+Na-2H]-	581.08057	227.7
[M]+	560.10535	251.3
[M]-	560.10645	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.11318

228.8

[M+Na]+

583.09512

239.3

[M-H]-

559.09862

239.1

[M+NH4]+

578.13972

236.5

[M+K]+

599.06906

226.5

[M+H-H2O]+

543.10316

223.6

[M+HCOO]-

605.10410

242.5

[M+CH3COO]-

619.11975

237.5

[M+Na-2H]-

581.08057

227.7

[M]+

560.10535

251.3

[M]-

560.10645

251.3

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

Brn 4773721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe