PubChemLite - Chembl2203619 (C28H36N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3(CCN(CC3)CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5)C

InChI

InChI=1S/C28H36N4O/c1-21-29-25-13-6-7-14-26(25)32(21)28(2)16-19-31(20-17-28)18-15-24(22-9-4-3-5-10-22)30-27(33)23-11-8-12-23/h3-7,9-10,13-14,23-24H,8,11-12,15-20H2,1-2H3,(H,30,33)/t24-/m0/s1

InChIKey

LKGIWTVSYFHATA-DEOSSOPVSA-N

Compound name

N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

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]+	445.29618	212.6
[M+Na]+	467.27812	214.0
[M-H]-	443.28162	220.0
[M+NH4]+	462.32272	214.6
[M+K]+	483.25206	210.6
[M+H-H2O]+	427.28616	194.4
[M+HCOO]-	489.28710	224.4
[M+CH3COO]-	503.30275	217.8
[M+Na-2H]-	465.26357	209.9
[M]+	444.28835	217.4
[M]-	444.28945	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.29618

212.6

[M+Na]+

467.27812

214.0

[M-H]-

443.28162

220.0

[M+NH4]+

462.32272

214.6

[M+K]+

483.25206

210.6

[M+H-H2O]+

427.28616

194.4

[M+HCOO]-

489.28710

224.4

[M+CH3COO]-

503.30275

217.8

[M+Na-2H]-

465.26357

209.9

[M]+

444.28835

217.4

[M]-

444.28945

217.4

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

Chembl2203619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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