PubChemLite - E913 (C28H41N3O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC4=C(C=C3)OCCO4)CC5CCCCC5

InChI

InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)

InChIKey

VBONNDPACFTZMX-UHFFFAOYSA-N

Compound name

1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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]+	484.31698	225.7
[M+Na]+	506.29892	224.9
[M-H]-	482.30242	229.8
[M+NH4]+	501.34352	227.1
[M+K]+	522.27286	220.3
[M+H-H2O]+	466.30696	210.7
[M+HCOO]-	528.30790	224.7
[M+CH3COO]-	542.32355	227.5
[M+Na-2H]-	504.28437	220.7
[M]+	483.30915	214.9
[M]-	483.31025	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.31698

225.7

[M+Na]+

506.29892

224.9

[M-H]-

482.30242

229.8

[M+NH4]+

501.34352

227.1

[M+K]+

522.27286

220.3

[M+H-H2O]+

466.30696

210.7

[M+HCOO]-

528.30790

224.7

[M+CH3COO]-

542.32355

227.5

[M+Na-2H]-

504.28437

220.7

[M]+

483.30915

214.9

[M]-

483.31025

214.9

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

E913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe