PubChemLite - Chembl505595 (C34H51N5O3)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=C(C=C4C)C#N)C)C)C(=O)C5CCOCC5

InChI

InChI=1S/C34H51N5O3/c1-5-6-7-28-24-38(31(40)27-8-20-42-21-9-27)17-12-34(28)13-18-39(19-14-34)33(4)10-15-37(16-11-33)32(41)30-25(2)22-29(23-35)36-26(30)3/h22,27-28H,5-21,24H2,1-4H3

InChIKey

ANPTZVJWLKOADS-UHFFFAOYSA-N

Compound name

5-[4-[5-butyl-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile

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]+	578.40648	235.5
[M+Na]+	600.38842	236.8
[M-H]-	576.39192	237.9
[M+NH4]+	595.43302	234.2
[M+K]+	616.36236	227.5
[M+H-H2O]+	560.39646	213.9
[M+HCOO]-	622.39740	230.6
[M+CH3COO]-	636.41305	234.8
[M+Na-2H]-	598.37387	226.4
[M]+	577.39865	219.6
[M]-	577.39975	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.40648

235.5

[M+Na]+

600.38842

236.8

[M-H]-

576.39192

237.9

[M+NH4]+

595.43302

234.2

[M+K]+

616.36236

227.5

[M+H-H2O]+

560.39646

213.9

[M+HCOO]-

622.39740

230.6

[M+CH3COO]-

636.41305

234.8

[M+Na-2H]-

598.37387

226.4

[M]+

577.39865

219.6

[M]-

577.39975

219.6

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

Chembl505595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe