PubChemLite - Chembl519298 (C28H48N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H48N6O3S/c1-7-8-9-24-20-34(38(36,37)31(5)6)19-14-28(24)12-17-33(18-13-28)27(4)10-15-32(16-11-27)26(35)25-22(2)29-21-30-23(25)3/h21,24H,7-20H2,1-6H3

InChIKey

KROHKDCCNSPEJN-UHFFFAOYSA-N

Compound name

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

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]+	549.35808	230.9
[M+Na]+	571.34002	231.5
[M-H]-	547.34352	233.8
[M+NH4]+	566.38462	233.1
[M+K]+	587.31396	227.5
[M+H-H2O]+	531.34806	218.7
[M+HCOO]-	593.34900	228.8
[M+CH3COO]-	607.36465	253.5
[M+Na-2H]-	569.32547	227.5
[M]+	548.35025	226.7
[M]-	548.35135	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.35808

230.9

[M+Na]+

571.34002

231.5

[M-H]-

547.34352

233.8

[M+NH4]+

566.38462

233.1

[M+K]+

587.31396

227.5

[M+H-H2O]+

531.34806

218.7

[M+HCOO]-

593.34900

228.8

[M+CH3COO]-

607.36465

253.5

[M+Na-2H]-

569.32547

227.5

[M]+

548.35025

226.7

[M]-

548.35135

226.7

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

Chembl519298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe