PubChemLite - Chembl2374447 (C35H53N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H53N5O3/c1-5-6-7-30-32(42)39(24-27-8-10-29(41)11-9-27)19-14-35(30)15-20-40(21-16-35)34(4)12-17-38(18-13-34)33(43)31-25(2)22-28(23-36)37-26(31)3/h22,27,29-30,41H,5-21,24H2,1-4H3

InChIKey

RULYZVMITBLBQD-UHFFFAOYSA-N

Compound name

5-[4-[5-butyl-3-[(4-hydroxycyclohexyl)methyl]-4-oxo-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile

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]+	592.42214	241.0
[M+Na]+	614.40408	243.0
[M-H]-	590.40758	242.5
[M+NH4]+	609.44868	240.4
[M+K]+	630.37802	231.9
[M+H-H2O]+	574.41212	220.3
[M+HCOO]-	636.41306	236.2
[M+CH3COO]-	650.42871	263.6
[M+Na-2H]-	612.38953	230.8
[M]+	591.41431	224.8
[M]-	591.41541	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.42214

241.0

[M+Na]+

614.40408

243.0

[M-H]-

590.40758

242.5

[M+NH4]+

609.44868

240.4

[M+K]+

630.37802

231.9

[M+H-H2O]+

574.41212

220.3

[M+HCOO]-

636.41306

236.2

[M+CH3COO]-

650.42871

263.6

[M+Na-2H]-

612.38953

230.8

[M]+

591.41431

224.8

[M]-

591.41541

224.8

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

Chembl2374447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe