PubChemLite - Schembl13543988 (C33H44N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)OC(C)(C)C)C6=CC=CC=C6

InChI

InChI=1S/C33H44N4O2/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)39-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3

InChIKey

CWWCVNHXIZBXTP-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate

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]+	529.35372	236.2
[M+Na]+	551.33566	238.6
[M-H]-	527.33916	242.4
[M+NH4]+	546.38026	243.4
[M+K]+	567.30960	231.4
[M+H-H2O]+	511.34370	222.9
[M+HCOO]-	573.34464	240.9
[M+CH3COO]-	587.36029	239.8
[M+Na-2H]-	549.32111	230.1
[M]+	528.34589	233.3
[M]-	528.34699	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.35372

236.2

[M+Na]+

551.33566

238.6

[M-H]-

527.33916

242.4

[M+NH4]+

546.38026

243.4

[M+K]+

567.30960

231.4

[M+H-H2O]+

511.34370

222.9

[M+HCOO]-

573.34464

240.9

[M+CH3COO]-

587.36029

239.8

[M+Na-2H]-

549.32111

230.1

[M]+

528.34589

233.3

[M]-

528.34699

233.3

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

Schembl13543988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe