PubChemLite - Chembl540108 (C29H43N3O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OCC=C)CC4CCCCC4

InChI

InChI=1S/C29H43N3O3/c1-3-5-17-32-27(33)26(21-23-9-7-6-8-10-23)30-28(34)29(32)15-18-31(19-16-29)22-24-11-13-25(14-12-24)35-20-4-2/h4,11-14,23,26H,2-3,5-10,15-22H2,1H3,(H,30,34)

InChIKey

JJNYBXIEFAYFKB-UHFFFAOYSA-N

Compound name

1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

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]+	482.33772	226.3
[M+Na]+	504.31966	225.7
[M-H]-	480.32316	228.7
[M+NH4]+	499.36426	229.9
[M+K]+	520.29360	218.0
[M+H-H2O]+	464.32770	212.3
[M+HCOO]-	526.32864	230.2
[M+CH3COO]-	540.34429	237.3
[M+Na-2H]-	502.30511	219.7
[M]+	481.32989	216.7
[M]-	481.33099	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.33772

226.3

[M+Na]+

504.31966

225.7

[M-H]-

480.32316

228.7

[M+NH4]+

499.36426

229.9

[M+K]+

520.29360

218.0

[M+H-H2O]+

464.32770

212.3

[M+HCOO]-

526.32864

230.2

[M+CH3COO]-

540.34429

237.3

[M+Na-2H]-

502.30511

219.7

[M]+

481.32989

216.7

[M]-

481.33099

216.7

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

Chembl540108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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