PubChemLite - Chembl60279 (C29H38N4O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC5=C(C=C4)C=CN5C

InChI

InChI=1S/C29H38N4O/c1-21-6-5-7-22(2)27(21)28(34)32-18-13-29(3,14-19-32)33-16-11-24(12-17-33)30-25-9-8-23-10-15-31(4)26(23)20-25/h5-10,15,20,24,30H,11-14,16-19H2,1-4H3

InChIKey

NKKVEHXLRJSJIK-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-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]+	459.31185	217.7
[M+Na]+	481.29379	221.7
[M-H]-	457.29729	226.0
[M+NH4]+	476.33839	225.8
[M+K]+	497.26773	214.0
[M+H-H2O]+	441.30183	204.2
[M+HCOO]-	503.30277	228.8
[M+CH3COO]-	517.31842	223.4
[M+Na-2H]-	479.27924	213.4
[M]+	458.30402	212.2
[M]-	458.30512	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31185

217.7

[M+Na]+

481.29379

221.7

[M-H]-

457.29729

226.0

[M+NH4]+

476.33839

225.8

[M+K]+

497.26773

214.0

[M+H-H2O]+

441.30183

204.2

[M+HCOO]-

503.30277

228.8

[M+CH3COO]-

517.31842

223.4

[M+Na-2H]-

479.27924

213.4

[M]+

458.30402

212.2

[M]-

458.30512

212.2

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

Chembl60279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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