PubChemLite - Chembl454493 (C33H54N6O4S)

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)C

InChI

InChI=1S/C33H54N6O4S/c1-6-7-8-28-23-39(44(42,43)29-9-16-36(17-10-29)27(4)40)22-15-33(28)13-20-38(21-14-33)32(5)11-18-37(19-12-32)31(41)30-25(2)34-24-35-26(30)3/h24,28-29H,6-23H2,1-5H3

InChIKey

XRZWBTRQFZHJKL-UHFFFAOYSA-N

Compound name

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

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]+	631.39998	250.9
[M+Na]+	653.38192	248.8
[M-H]-	629.38542	252.7
[M+NH4]+	648.42652	247.1
[M+K]+	669.35586	243.6
[M+H-H2O]+	613.38996	236.8
[M+HCOO]-	675.39090	241.0
[M+CH3COO]-	689.40655	262.4
[M+Na-2H]-	651.36737	243.3
[M]+	630.39215	242.0
[M]-	630.39325	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.39998

250.9

[M+Na]+

653.38192

248.8

[M-H]-

629.38542

252.7

[M+NH4]+

648.42652

247.1

[M+K]+

669.35586

243.6

[M+H-H2O]+

613.38996

236.8

[M+HCOO]-

675.39090

241.0

[M+CH3COO]-

689.40655

262.4

[M+Na-2H]-

651.36737

243.3

[M]+

630.39215

242.0

[M]-

630.39325

242.0

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

Chembl454493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe