PubChemLite - Cenicriviroc sulfone (C41H52N4O5S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)S(=O)(=O)CC5=CN=CN5CCC)CC(C)C

InChI

InChI=1S/C41H52N4O5S/c1-5-7-22-49-23-24-50-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)51(47,48)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+

InChIKey

YOVMNAUMMNWXGM-JJNGWGCYSA-N

Compound name

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

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]+	713.37312	220.3
[M+Na]+	735.35506	221.7
[M-H]-	711.35856	223.6
[M+NH4]+	730.39966	218.5
[M+K]+	751.32900	219.4
[M+H-H2O]+	695.36310	213.0
[M+HCOO]-	757.36404	222.6
[M+CH3COO]-	771.37969	264.6
[M+Na-2H]-	733.34051	214.3
[M]+	712.36529	222.8
[M]-	712.36639	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.37312

220.3

[M+Na]+

735.35506

221.7

[M-H]-

711.35856

223.6

[M+NH4]+

730.39966

218.5

[M+K]+

751.32900

219.4

[M+H-H2O]+

695.36310

213.0

[M+HCOO]-

757.36404

222.6

[M+CH3COO]-

771.37969

264.6

[M+Na-2H]-

733.34051

214.3

[M]+

712.36529

222.8

[M]-

712.36639

222.8

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

Cenicriviroc sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe