PubChemLite - Chembl502927 (C30H50N6O4S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)N5CCOCC5

InChI

InChI=1S/C30H50N6O4S/c1-5-6-7-26-22-36(41(38,39)35-18-20-40-21-19-35)17-12-30(26)10-15-34(16-11-30)29(4)8-13-33(14-9-29)28(37)27-24(2)31-23-32-25(27)3/h23,26H,5-22H2,1-4H3

InChIKey

JOHAOFQOOIYPEX-UHFFFAOYSA-N

Compound name

[4-(5-butyl-3-morpholin-4-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]+	591.36873	242.6
[M+Na]+	613.35067	241.5
[M-H]-	589.35417	245.2
[M+NH4]+	608.39527	239.1
[M+K]+	629.32461	237.5
[M+H-H2O]+	573.35871	227.9
[M+HCOO]-	635.35965	233.8
[M+CH3COO]-	649.37530	242.1
[M+Na-2H]-	611.33612	237.1
[M]+	590.36090	233.9
[M]-	590.36200	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.36873

242.6

[M+Na]+

613.35067

241.5

[M-H]-

589.35417

245.2

[M+NH4]+

608.39527

239.1

[M+K]+

629.32461

237.5

[M+H-H2O]+

573.35871

227.9

[M+HCOO]-

635.35965

233.8

[M+CH3COO]-

649.37530

242.1

[M+Na-2H]-

611.33612

237.1

[M]+

590.36090

233.9

[M]-

590.36200

233.9

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

Chembl502927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe