PubChemLite - Cwz88stj6x (C33H43N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@]1(C[C@H]2CC[C@@H]1C=C2C3=CC=CC=C3)CCN(C)CCCC4=NC5=C(C=CC(=C5N4)OC)OC

InChI

InChI=1S/C33H43N3O4/c1-22(2)32(37)40-33(21-24-13-14-25(33)20-26(24)23-10-7-6-8-11-23)17-19-36(3)18-9-12-29-34-30-27(38-4)15-16-28(39-5)31(30)35-29/h6-8,10-11,15-16,20,22,24-25H,9,12-14,17-19,21H2,1-5H3,(H,34,35)/t24-,25-,33+/m1/s1

InChIKey

PEBSFLONQDNKQK-PHLCOOFXSA-N

Compound name

[(1R,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

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]+	546.33268	233.1
[M+Na]+	568.31462	232.9
[M-H]-	544.31812	232.8
[M+NH4]+	563.35922	242.9
[M+K]+	584.28856	228.9
[M+H-H2O]+	528.32266	221.3
[M+HCOO]-	590.32360	238.1
[M+CH3COO]-	604.33925	236.0
[M+Na-2H]-	566.30007	234.4
[M]+	545.32485	241.3
[M]-	545.32595	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.33268

233.1

[M+Na]+

568.31462

232.9

[M-H]-

544.31812

232.8

[M+NH4]+

563.35922

242.9

[M+K]+

584.28856

228.9

[M+H-H2O]+

528.32266

221.3

[M+HCOO]-

590.32360

238.1

[M+CH3COO]-

604.33925

236.0

[M+Na-2H]-

566.30007

234.4

[M]+

545.32485

241.3

[M]-

545.32595

241.3

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

Cwz88stj6x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe