PubChemLite - Chembl199672 (C30H44BrN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C30H44BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32-30-34-27(37)25-26(28(38)35-30)36(29(31)33-25)22-23-17-19-24(39-2)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H2,32,34,35,37,38)

InChIKey

DBOSVJMRWMBTRC-UHFFFAOYSA-N

Compound name

2-bromo-6-(hexadecylamino)-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]+	602.27004	236.0
[M+Na]+	624.25198	243.0
[M-H]-	600.25548	240.4
[M+NH4]+	619.29658	240.2
[M+K]+	640.22592	232.4
[M+H-H2O]+	584.26002	229.0
[M+HCOO]-	646.26096	249.4
[M+CH3COO]-	660.27661	253.5
[M+Na-2H]-	622.23743	234.2
[M]+	601.26221	259.0
[M]-	601.26331	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.27004

236.0

[M+Na]+

624.25198

243.0

[M-H]-

600.25548

240.4

[M+NH4]+

619.29658

240.2

[M+K]+

640.22592

232.4

[M+H-H2O]+

584.26002

229.0

[M+HCOO]-

646.26096

249.4

[M+CH3COO]-

660.27661

253.5

[M+Na-2H]-

622.23743

234.2

[M]+

601.26221

259.0

[M]-

601.26331

259.0

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

Chembl199672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe