PubChemLite - Chembl473651 (C32H53N5O2)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCOCC5

InChI

InChI=1S/C32H53N5O2/c1-5-6-7-28-23-35(22-27-8-20-39-21-9-27)15-12-32(28)13-18-37(19-14-32)31(4)10-16-36(17-11-31)30(38)29-25(2)33-24-34-26(29)3/h24,27-28H,5-23H2,1-4H3

InChIKey

GJIANMVZCSNYHP-UHFFFAOYSA-N

Compound name

[4-[5-butyl-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-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]+	540.42718	244.0
[M+Na]+	562.40912	241.5
[M-H]-	538.41262	247.5
[M+NH4]+	557.45372	243.1
[M+K]+	578.38306	236.1
[M+H-H2O]+	522.41716	226.0
[M+HCOO]-	584.41810	240.2
[M+CH3COO]-	598.43375	243.5
[M+Na-2H]-	560.39457	235.0
[M]+	539.41935	231.4
[M]-	539.42045	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.42718

244.0

[M+Na]+

562.40912

241.5

[M-H]-

538.41262

247.5

[M+NH4]+

557.45372

243.1

[M+K]+

578.38306

236.1

[M+H-H2O]+

522.41716

226.0

[M+HCOO]-

584.41810

240.2

[M+CH3COO]-

598.43375

243.5

[M+Na-2H]-

560.39457

235.0

[M]+

539.41935

231.4

[M]-

539.42045

231.4

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

Chembl473651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe