PubChemLite - Chembl506958 (C32H52N6O4S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5CCN(CC5)C=O

InChI

InChI=1S/C32H52N6O4S/c1-5-6-7-27-22-38(43(41,42)28-8-15-35(24-39)16-9-28)21-14-32(27)12-19-37(20-13-32)31(4)10-17-36(18-11-31)30(40)29-25(2)33-23-34-26(29)3/h23-24,27-28H,5-22H2,1-4H3

InChIKey

JXKLDEXOIXKDMM-UHFFFAOYSA-N

Compound name

4-[[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]piperidine-1-carbaldehyde

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]+	617.38438	249.5
[M+Na]+	639.36632	248.1
[M-H]-	615.36982	251.4
[M+NH4]+	634.41092	246.3
[M+K]+	655.34026	242.4
[M+H-H2O]+	599.37436	234.9
[M+HCOO]-	661.37530	240.8
[M+CH3COO]-	675.39095	259.4
[M+Na-2H]-	637.35177	242.8
[M]+	616.37655	240.7
[M]-	616.37765	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.38438

249.5

[M+Na]+

639.36632

248.1

[M-H]-

615.36982

251.4

[M+NH4]+

634.41092

246.3

[M+K]+

655.34026

242.4

[M+H-H2O]+

599.37436

234.9

[M+HCOO]-

661.37530

240.8

[M+CH3COO]-

675.39095

259.4

[M+Na-2H]-

637.35177

242.8

[M]+

616.37655

240.7

[M]-

616.37765

240.7

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

Chembl506958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe