PubChemLite - Chembl449621 (C35H57N5O3)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCC(CC5)OCC

InChI

InChI=1S/C35H57N5O3/c1-6-8-9-30-32(41)39(24-28-10-12-29(13-11-28)43-7-2)21-16-35(30)17-22-40(23-18-35)34(5)14-19-38(20-15-34)33(42)31-26(3)36-25-37-27(31)4/h25,28-30H,6-24H2,1-5H3

InChIKey

QOJYCEFGDGHBCC-UHFFFAOYSA-N

Compound name

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one

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]+	596.45345	256.5
[M+Na]+	618.43539	254.0
[M-H]-	594.43889	259.5
[M+NH4]+	613.47999	254.9
[M+K]+	634.40933	247.7
[M+H-H2O]+	578.44343	238.8
[M+HCOO]-	640.44437	252.7
[M+CH3COO]-	654.46002	261.7
[M+Na-2H]-	616.42084	245.3
[M]+	595.44562	245.8
[M]-	595.44672	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.45345

256.5

[M+Na]+

618.43539

254.0

[M-H]-

594.43889

259.5

[M+NH4]+

613.47999

254.9

[M+K]+

634.40933

247.7

[M+H-H2O]+

578.44343

238.8

[M+HCOO]-

640.44437

252.7

[M+CH3COO]-

654.46002

261.7

[M+Na-2H]-

616.42084

245.3

[M]+

595.44562

245.8

[M]-

595.44672

245.8

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

Chembl449621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe