PubChemLite - Bms-779788 (C28H29ClN2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1Cl)C2=NC(=CN2C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C(C)(C)O

InChI

InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3

InChIKey

JLPURTXCSILYLW-UHFFFAOYSA-N

Compound name

2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

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]+	509.16603	224.8
[M+Na]+	531.14797	233.4
[M-H]-	507.15147	234.8
[M+NH4]+	526.19257	231.2
[M+K]+	547.12191	225.8
[M+H-H2O]+	491.15601	215.6
[M+HCOO]-	553.15695	230.4
[M+CH3COO]-	567.17260	236.9
[M+Na-2H]-	529.13342	224.7
[M]+	508.15820	231.0
[M]-	508.15930	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.16603

224.8

[M+Na]+

531.14797

233.4

[M-H]-

507.15147

234.8

[M+NH4]+

526.19257

231.2

[M+K]+

547.12191

225.8

[M+H-H2O]+

491.15601

215.6

[M+HCOO]-

553.15695

230.4

[M+CH3COO]-

567.17260

236.9

[M+Na-2H]-

529.13342

224.7

[M]+

508.15820

231.0

[M]-

508.15930

231.0

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

Bms-779788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe