PubChemLite - Chembl200428 (C24H32BrN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C24H32BrN5O3/c1-3-4-5-6-7-8-9-10-15-26-24-28-21(31)19-20(22(32)29-24)30(23(25)27-19)16-17-11-13-18(33-2)14-12-17/h11-14H,3-10,15-16H2,1-2H3,(H2,26,28,29,31,32)

InChIKey

GGJQAFCPUXRDES-UHFFFAOYSA-N

Compound name

2-bromo-6-(decylamino)-1-[(4-methoxyphenyl)methyl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-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]+	518.17608	212.3
[M+Na]+	540.15802	221.9
[M-H]-	516.16152	217.8
[M+NH4]+	535.20262	219.7
[M+K]+	556.13196	212.3
[M+H-H2O]+	500.16606	206.4
[M+HCOO]-	562.16700	227.7
[M+CH3COO]-	576.18265	238.6
[M+Na-2H]-	538.14347	213.3
[M]+	517.16825	233.8
[M]-	517.16935	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17608

212.3

[M+Na]+

540.15802

221.9

[M-H]-

516.16152

217.8

[M+NH4]+

535.20262

219.7

[M+K]+

556.13196

212.3

[M+H-H2O]+

500.16606

206.4

[M+HCOO]-

562.16700

227.7

[M+CH3COO]-

576.18265

238.6

[M+Na-2H]-

538.14347

213.3

[M]+

517.16825

233.8

[M]-

517.16935

233.8

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

Chembl200428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe