PubChemLite - Chembl444255 (C31H46N6O3S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5=CC=CC=N5

InChI

InChI=1S/C31H46N6O3S/c1-5-6-9-26-22-37(41(39,40)27-10-7-8-16-32-27)21-15-31(26)13-19-36(20-14-31)30(4)11-17-35(18-12-30)29(38)28-24(2)33-23-34-25(28)3/h7-8,10,16,23,26H,5-6,9,11-15,17-22H2,1-4H3

InChIKey

QVRQWLWUNXYUTA-UHFFFAOYSA-N

Compound name

[4-(5-butyl-3-pyridin-2-ylsulfonyl-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]+	583.34248	242.0
[M+Na]+	605.32442	243.2
[M-H]-	581.32792	245.1
[M+NH4]+	600.36902	240.3
[M+K]+	621.29836	236.4
[M+H-H2O]+	565.33246	226.8
[M+HCOO]-	627.33340	237.4
[M+CH3COO]-	641.34905	242.5
[M+Na-2H]-	603.30987	238.4
[M]+	582.33465	235.5
[M]-	582.33575	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.34248

242.0

[M+Na]+

605.32442

243.2

[M-H]-

581.32792

245.1

[M+NH4]+

600.36902

240.3

[M+K]+

621.29836

236.4

[M+H-H2O]+

565.33246

226.8

[M+HCOO]-

627.33340

237.4

[M+CH3COO]-

641.34905

242.5

[M+Na-2H]-

603.30987

238.4

[M]+

582.33465

235.5

[M]-

582.33575

235.5

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

Chembl444255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe