PubChemLite - Cenicriviroc (C41H52N4O4S)

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)CC5=CN=CN5CCC)CC(C)C

InChI

InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(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)50(47)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+/t50-/m0/s1

InChIKey

PNDKCRDVVKJPKG-WHERJAGFSA-N

Compound name

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]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]+	697.37818	219.5
[M+Na]+	719.36012	220.8
[M-H]-	695.36362	222.8
[M+NH4]+	714.40472	218.1
[M+K]+	735.33406	218.2
[M+H-H2O]+	679.36816	212.1
[M+HCOO]-	741.36910	221.9
[M+CH3COO]-	755.38475	264.0
[M+Na-2H]-	717.34557	212.3
[M]+	696.37035	221.8
[M]-	696.37145	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.37818

219.5

[M+Na]+

719.36012

220.8

[M-H]-

695.36362

222.8

[M+NH4]+

714.40472

218.1

[M+K]+

735.33406

218.2

[M+H-H2O]+

679.36816

212.1

[M+HCOO]-

741.36910

221.9

[M+CH3COO]-

755.38475

264.0

[M+Na-2H]-

717.34557

212.3

[M]+

696.37035

221.8

[M]-

696.37145

221.8

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

Cenicriviroc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe