PubChemLite - Brn 0597625 (C28H34FN3O3)

Structural Information

Molecular Formula

SMILES

C=CCN1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C28H34FN3O3/c1-2-16-31-22-32(25-7-4-3-5-8-25)27(26(31)33)14-18-30(19-15-27)17-6-13-28(34-20-21-35-28)23-9-11-24(29)12-10-23/h2-5,7-12H,1,6,13-22H2

InChIKey

PHMKECRSIVMICN-UHFFFAOYSA-N

Compound name

8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-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]+	480.26570	217.2
[M+Na]+	502.24764	221.2
[M-H]-	478.25114	226.5
[M+NH4]+	497.29224	224.6
[M+K]+	518.22158	216.4
[M+H-H2O]+	462.25568	204.1
[M+HCOO]-	524.25662	226.2
[M+CH3COO]-	538.27227	223.1
[M+Na-2H]-	500.23309	211.2
[M]+	479.25787	212.3
[M]-	479.25897	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.26570

217.2

[M+Na]+

502.24764

221.2

[M-H]-

478.25114

226.5

[M+NH4]+

497.29224

224.6

[M+K]+

518.22158

216.4

[M+H-H2O]+

462.25568

204.1

[M+HCOO]-

524.25662

226.2

[M+CH3COO]-

538.27227

223.1

[M+Na-2H]-

500.23309

211.2

[M]+

479.25787

212.3

[M]-

479.25897

212.3

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

Brn 0597625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe