PubChemLite - Chembl199350 (C26H36BrN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C26H36BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-17-28-26-30-23(33)21-22(24(34)31-26)32(25(27)29-21)18-19-13-15-20(35-2)16-14-19/h13-16H,3-12,17-18H2,1-2H3,(H2,28,30,31,33,34)

InChIKey

NQTIYESMJVBJKX-UHFFFAOYSA-N

Compound name

2-bromo-6-(dodecylamino)-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]+	546.20741	220.3
[M+Na]+	568.18935	229.1
[M-H]-	544.19285	225.4
[M+NH4]+	563.23395	226.6
[M+K]+	584.16329	219.1
[M+H-H2O]+	528.19739	214.0
[M+HCOO]-	590.19833	235.0
[M+CH3COO]-	604.21398	243.6
[M+Na-2H]-	566.17480	220.4
[M]+	545.19958	242.3
[M]-	545.20068	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.20741

220.3

[M+Na]+

568.18935

229.1

[M-H]-

544.19285

225.4

[M+NH4]+

563.23395

226.6

[M+K]+

584.16329

219.1

[M+H-H2O]+

528.19739

214.0

[M+HCOO]-

590.19833

235.0

[M+CH3COO]-

604.21398

243.6

[M+Na-2H]-

566.17480

220.4

[M]+

545.19958

242.3

[M]-

545.20068

242.3

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

Chembl199350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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