PubChemLite - Chembl481980 (C29H47N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5CC5

InChI

InChI=1S/C29H47N5O3S/c1-5-6-7-24-20-34(38(36,37)25-8-9-25)19-14-29(24)12-17-33(18-13-29)28(4)10-15-32(16-11-28)27(35)26-22(2)30-21-31-23(26)3/h21,24-25H,5-20H2,1-4H3

InChIKey

FNMLINCQMYDDSF-UHFFFAOYSA-N

Compound name

[4-(5-butyl-3-cyclopropylsulfonyl-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]+	546.34725	242.0
[M+Na]+	568.32919	244.2
[M-H]-	544.33269	246.1
[M+NH4]+	563.37379	239.5
[M+K]+	584.30313	239.0
[M+H-H2O]+	528.33723	230.5
[M+HCOO]-	590.33817	238.8
[M+CH3COO]-	604.35382	247.2
[M+Na-2H]-	566.31464	236.2
[M]+	545.33942	238.5
[M]-	545.34052	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.34725

242.0

[M+Na]+

568.32919

244.2

[M-H]-

544.33269

246.1

[M+NH4]+

563.37379

239.5

[M+K]+

584.30313

239.0

[M+H-H2O]+

528.33723

230.5

[M+HCOO]-

590.33817

238.8

[M+CH3COO]-

604.35382

247.2

[M+Na-2H]-

566.31464

236.2

[M]+

545.33942

238.5

[M]-

545.34052

238.5

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

Chembl481980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe