PubChemLite - Chembl451400 (C33H46FN5O2)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5=CC=C(C=C5)F

InChI

InChI=1S/C33H46FN5O2/c1-5-6-7-28-30(40)38(22-26-8-10-27(34)11-9-26)19-14-33(28)15-20-39(21-16-33)32(4)12-17-37(18-13-32)31(41)29-24(2)35-23-36-25(29)3/h8-11,23,28H,5-7,12-22H2,1-4H3

InChIKey

FUVFXKANLIQTMS-UHFFFAOYSA-N

Compound name

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one

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]+	564.37078	248.0
[M+Na]+	586.35272	249.8
[M-H]-	562.35622	251.4
[M+NH4]+	581.39732	248.0
[M+K]+	602.32666	241.6
[M+H-H2O]+	546.36076	229.5
[M+HCOO]-	608.36170	247.9
[M+CH3COO]-	622.37735	248.7
[M+Na-2H]-	584.33817	239.7
[M]+	563.36295	238.5
[M]-	563.36405	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.37078

248.0

[M+Na]+

586.35272

249.8

[M-H]-

562.35622

251.4

[M+NH4]+

581.39732

248.0

[M+K]+

602.32666

241.6

[M+H-H2O]+

546.36076

229.5

[M+HCOO]-

608.36170

247.9

[M+CH3COO]-

622.37735

248.7

[M+Na-2H]-

584.33817

239.7

[M]+

563.36295

238.5

[M]-

563.36405

238.5

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

Chembl451400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe