PubChemLite - Deleobuvir (C34H33BrN6O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)/C=C/C(=O)O)C(=C1C6=NC=C(C=N6)Br)C7CCCC7

InChI

InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+

InChIKey

BMAIGAHXAJEULY-UKTHLTGXSA-N

Compound name

(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

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]+	653.18703	239.3
[M+Na]+	675.16897	245.8
[M-H]-	651.17247	252.5
[M+NH4]+	670.21357	239.6
[M+K]+	691.14291	236.9
[M+H-H2O]+	635.17701	231.0
[M+HCOO]-	697.17795	249.3
[M+CH3COO]-	711.19360	245.4
[M+Na-2H]-	673.15442	232.7
[M]+	652.17920	265.7
[M]-	652.18030	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.18703

239.3

[M+Na]+

675.16897

245.8

[M-H]-

651.17247

252.5

[M+NH4]+

670.21357

239.6

[M+K]+

691.14291

236.9

[M+H-H2O]+

635.17701

231.0

[M+HCOO]-

697.17795

249.3

[M+CH3COO]-

711.19360

245.4

[M+Na-2H]-

673.15442

232.7

[M]+

652.17920

265.7

[M]-

652.18030

265.7

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

Deleobuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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