PubChemLite - Schembl6012634 (C32H43N3O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CC5CCCCC5

InChI

InChI=1S/C32H43N3O3/c1-2-3-20-35-30(36)29(23-25-10-6-4-7-11-25)33-31(37)32(35)18-21-34(22-19-32)24-26-14-16-28(17-15-26)38-27-12-8-5-9-13-27/h5,8-9,12-17,25,29H,2-4,6-7,10-11,18-24H2,1H3,(H,33,37)

InChIKey

UBOSWZVKFNAYOS-UHFFFAOYSA-N

Compound name

1-butyl-3-(cyclohexylmethyl)-9-[(4-phenoxyphenyl)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]+	518.33772	234.8
[M+Na]+	540.31966	233.6
[M-H]-	516.32316	240.0
[M+NH4]+	535.36426	236.1
[M+K]+	556.29360	225.4
[M+H-H2O]+	500.32770	218.4
[M+HCOO]-	562.32864	238.4
[M+CH3COO]-	576.34429	236.2
[M+Na-2H]-	538.30511	228.6
[M]+	517.32989	223.8
[M]-	517.33099	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.33772

234.8

[M+Na]+

540.31966

233.6

[M-H]-

516.32316

240.0

[M+NH4]+

535.36426

236.1

[M+K]+

556.29360

225.4

[M+H-H2O]+

500.32770

218.4

[M+HCOO]-

562.32864

238.4

[M+CH3COO]-

576.34429

236.2

[M+Na-2H]-

538.30511

228.6

[M]+

517.32989

223.8

[M]-

517.33099

223.8

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

Schembl6012634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe