PubChemLite - Chembl450639 (C30H47N7O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H47N7O3S/c1-6-7-8-25-19-37(41(39,40)26-20-34(5)22-33-26)18-13-30(25)11-16-36(17-12-30)29(4)9-14-35(15-10-29)28(38)27-23(2)31-21-32-24(27)3/h20-22,25H,6-19H2,1-5H3

InChIKey

RNRDLRIAZBSTGX-UHFFFAOYSA-N

Compound name

[4-[5-butyl-3-(1-methylimidazol-4-yl)sulfonyl-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]+	586.35338	241.7
[M+Na]+	608.33532	244.5
[M-H]-	584.33882	245.1
[M+NH4]+	603.37992	241.2
[M+K]+	624.30926	238.0
[M+H-H2O]+	568.34336	228.5
[M+HCOO]-	630.34430	237.4
[M+CH3COO]-	644.35995	243.0
[M+Na-2H]-	606.32077	234.8
[M]+	585.34555	237.3
[M]-	585.34665	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.35338

241.7

[M+Na]+

608.33532

244.5

[M-H]-

584.33882

245.1

[M+NH4]+

603.37992

241.2

[M+K]+

624.30926

238.0

[M+H-H2O]+

568.34336

228.5

[M+HCOO]-

630.34430

237.4

[M+CH3COO]-

644.35995

243.0

[M+Na-2H]-

606.32077

234.8

[M]+

585.34555

237.3

[M]-

585.34665

237.3

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

Chembl450639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe