PubChemLite - Schembl6012893 (C25H37N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H37N3O4/c1-4-5-10-28-23(29)20(15-18(2)3)26-24(30)25(28)8-11-27(12-9-25)17-19-6-7-21-22(16-19)32-14-13-31-21/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H,26,30)

InChIKey

OYYLRSIEFZQBJI-UHFFFAOYSA-N

Compound name

1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-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]+	444.28568	215.3
[M+Na]+	466.26762	217.4
[M-H]-	442.27112	218.0
[M+NH4]+	461.31222	219.4
[M+K]+	482.24156	213.9
[M+H-H2O]+	426.27566	202.8
[M+HCOO]-	488.27660	217.6
[M+CH3COO]-	502.29225	231.5
[M+Na-2H]-	464.25307	212.1
[M]+	443.27785	210.1
[M]-	443.27895	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.28568

215.3

[M+Na]+

466.26762

217.4

[M-H]-

442.27112

218.0

[M+NH4]+

461.31222

219.4

[M+K]+

482.24156

213.9

[M+H-H2O]+

426.27566

202.8

[M+HCOO]-

488.27660

217.6

[M+CH3COO]-

502.29225

231.5

[M+Na-2H]-

464.25307

212.1

[M]+

443.27785

210.1

[M]-

443.27895

210.1

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

Schembl6012893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe