PubChemLite - Chembl515097 (C32H51N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H51N5O3/c1-5-6-7-27-22-36(29(38)26-8-20-40-21-9-26)17-12-32(27)13-18-37(19-14-32)31(4)10-15-35(16-11-31)30(39)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3

InChIKey

CTAMMHHPBUPEQT-UHFFFAOYSA-N

Compound name

[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-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]+	554.40648	244.3
[M+Na]+	576.38842	241.7
[M-H]-	552.39192	248.1
[M+NH4]+	571.43302	242.7
[M+K]+	592.36236	237.2
[M+H-H2O]+	536.39646	227.1
[M+HCOO]-	598.39740	239.9
[M+CH3COO]-	612.41305	243.8
[M+Na-2H]-	574.37387	235.0
[M]+	553.39865	232.0
[M]-	553.39975	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.40648

244.3

[M+Na]+

576.38842

241.7

[M-H]-

552.39192

248.1

[M+NH4]+

571.43302

242.7

[M+K]+

592.36236

237.2

[M+H-H2O]+

536.39646

227.1

[M+HCOO]-

598.39740

239.9

[M+CH3COO]-

612.41305

243.8

[M+Na-2H]-

574.37387

235.0

[M]+

553.39865

232.0

[M]-

553.39975

232.0

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

Chembl515097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe