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	253.7
[M+Na]+	675.16897	253.8
[M+NH4]+	670.21357	252.3
[M+K]+	691.14291	256.2
[M-H]-	651.17247	255.1
[M+Na-2H]-	673.15442	253.5
[M]+	652.17920	252.1
[M]-	652.18030	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.18703

253.7

[M+Na]+

675.16897

253.8

[M+NH4]+

670.21357

252.3

[M+K]+

691.14291

256.2

[M-H]-

651.17247

255.1

[M+Na-2H]-

673.15442

253.5

[M]+

652.17920

252.1

[M]-

652.18030

252.1

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

Patent stripe