PubChemLite - Chembl499729 (C32H51N5O4)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)C(=O)OC5CCOCC5

InChI

InChI=1S/C32H51N5O4/c1-5-6-7-26-22-36(30(39)41-27-8-20-40-21-9-27)17-12-32(26)13-18-37(19-14-32)31(4)10-15-35(16-11-31)29(38)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3

InChIKey

ABQNGYAYTGTYRC-UHFFFAOYSA-N

Compound name

oxan-4-yl 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

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]+	570.40138	246.5
[M+Na]+	592.38332	243.7
[M-H]-	568.38682	250.3
[M+NH4]+	587.42792	244.3
[M+K]+	608.35726	240.1
[M+H-H2O]+	552.39136	229.4
[M+HCOO]-	614.39230	242.3
[M+CH3COO]-	628.40795	245.9
[M+Na-2H]-	590.36877	237.6
[M]+	569.39355	235.6
[M]-	569.39465	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.40138

246.5

[M+Na]+

592.38332

243.7

[M-H]-

568.38682

250.3

[M+NH4]+

587.42792

244.3

[M+K]+

608.35726

240.1

[M+H-H2O]+

552.39136

229.4

[M+HCOO]-

614.39230

242.3

[M+CH3COO]-

628.40795

245.9

[M+Na-2H]-

590.36877

237.6

[M]+

569.39355

235.6

[M]-

569.39465

235.6

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

Chembl499729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe