PubChemLite - Chembl502432 (C34H55N5O3)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCC(CC5)OC

InChI

InChI=1S/C34H55N5O3/c1-6-7-8-29-31(40)38(23-27-9-11-28(42-5)12-10-27)20-15-34(29)16-21-39(22-17-34)33(4)13-18-37(19-14-33)32(41)30-25(2)35-24-36-26(30)3/h24,27-29H,6-23H2,1-5H3

InChIKey

UGULRHJHLTXYFV-UHFFFAOYSA-N

Compound name

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-methoxycyclohexyl)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]+	582.43778	252.9
[M+Na]+	604.41972	251.0
[M-H]-	580.42322	256.2
[M+NH4]+	599.46432	252.0
[M+K]+	620.39366	244.8
[M+H-H2O]+	564.42776	235.5
[M+HCOO]-	626.42870	249.5
[M+CH3COO]-	640.44435	259.0
[M+Na-2H]-	602.40517	242.2
[M]+	581.42995	242.0
[M]-	581.43105	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.43778

252.9

[M+Na]+

604.41972

251.0

[M-H]-

580.42322

256.2

[M+NH4]+

599.46432

252.0

[M+K]+

620.39366

244.8

[M+H-H2O]+

564.42776

235.5

[M+HCOO]-

626.42870

249.5

[M+CH3COO]-

640.44435

259.0

[M+Na-2H]-

602.40517

242.2

[M]+

581.42995

242.0

[M]-

581.43105

242.0

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

Chembl502432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe