PubChemLite - Chembl370844 (C28H40BrN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C28H40BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-30-28-32-25(35)23-24(26(36)33-28)34(27(29)31-23)20-21-15-17-22(37-2)18-16-21/h15-18H,3-14,19-20H2,1-2H3,(H2,30,32,33,35,36)

InChIKey

BZQMNEWTDBOILU-UHFFFAOYSA-N

Compound name

2-bromo-1-[(4-methoxyphenyl)methyl]-6-(tetradecylamino)-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]+	574.23873	228.2
[M+Na]+	596.22067	236.1
[M-H]-	572.22417	232.9
[M+NH4]+	591.26527	233.5
[M+K]+	612.19461	225.8
[M+H-H2O]+	556.22871	221.5
[M+HCOO]-	618.22965	242.3
[M+CH3COO]-	632.24530	248.5
[M+Na-2H]-	594.20612	227.3
[M]+	573.23090	250.7
[M]-	573.23200	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.23873

228.2

[M+Na]+

596.22067

236.1

[M-H]-

572.22417

232.9

[M+NH4]+

591.26527

233.5

[M+K]+

612.19461

225.8

[M+H-H2O]+

556.22871

221.5

[M+HCOO]-

618.22965

242.3

[M+CH3COO]-

632.24530

248.5

[M+Na-2H]-

594.20612

227.3

[M]+

573.23090

250.7

[M]-

573.23200

250.7

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

Chembl370844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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