PubChemLite - Rg7112 (C38H48Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

InChIKey

QBGKPEROWUKSBK-QPPIDDCLSA-N

Compound name

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

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]+	727.28462	265.6
[M+Na]+	749.26656	270.7
[M-H]-	725.27006	274.8
[M+NH4]+	744.31116	265.3
[M+K]+	765.24050	264.4
[M+H-H2O]+	709.27460	253.4
[M+HCOO]-	771.27554	258.9
[M+CH3COO]-	785.29119	274.4
[M+Na-2H]-	747.25201	260.2
[M]+	726.27679	273.2
[M]-	726.27789	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.28462

265.6

[M+Na]+

749.26656

270.7

[M-H]-

725.27006

274.8

[M+NH4]+

744.31116

265.3

[M+K]+

765.24050

264.4

[M+H-H2O]+

709.27460

253.4

[M+HCOO]-

771.27554

258.9

[M+CH3COO]-

785.29119

274.4

[M+Na-2H]-

747.25201

260.2

[M]+

726.27679

273.2

[M]-

726.27789

273.2

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

Rg7112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe