PubChemLite - Chembl444667 (C33H53N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H53N5O3/c1-5-6-7-28-30(40)37(22-26-8-10-27(39)11-9-26)19-14-33(28)15-20-38(21-16-33)32(4)12-17-36(18-13-32)31(41)29-24(2)34-23-35-25(29)3/h23,26-28,39H,5-22H2,1-4H3

InChIKey

KTKKRFORUGBGOO-UHFFFAOYSA-N

Compound name

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-hydroxycyclohexyl)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]+	568.42214	249.6
[M+Na]+	590.40408	247.8
[M-H]-	566.40758	251.9
[M+NH4]+	585.44868	248.7
[M+K]+	606.37802	241.1
[M+H-H2O]+	550.41212	233.0
[M+HCOO]-	612.41306	245.2
[M+CH3COO]-	626.42871	248.7
[M+Na-2H]-	588.38953	239.1
[M]+	567.41431	236.9
[M]-	567.41541	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.42214

249.6

[M+Na]+

590.40408

247.8

[M-H]-

566.40758

251.9

[M+NH4]+

585.44868

248.7

[M+K]+

606.37802

241.1

[M+H-H2O]+

550.41212

233.0

[M+HCOO]-

612.41306

245.2

[M+CH3COO]-

626.42871

248.7

[M+Na-2H]-

588.38953

239.1

[M]+

567.41431

236.9

[M]-

567.41541

236.9

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

Chembl444667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe