PubChemLite - Brn 0597786 (C27H34FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CN(C2(C1=O)CCN(CC2)CCCC3(OCCCO3)C4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C27H34FN3O3/c1-29-21-31(24-7-3-2-4-8-24)26(25(29)32)14-17-30(18-15-26)16-5-13-27(33-19-6-20-34-27)22-9-11-23(28)12-10-22/h2-4,7-12H,5-6,13-21H2,1H3

InChIKey

GWHRFLWYZCVADI-UHFFFAOYSA-N

Compound name

8-[3-[2-(4-fluorophenyl)-1,3-dioxan-2-yl]propyl]-3-methyl-1-phenyl-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]+	468.26570	216.9
[M+Na]+	490.24764	220.2
[M-H]-	466.25114	225.4
[M+NH4]+	485.29224	222.7
[M+K]+	506.22158	216.1
[M+H-H2O]+	450.25568	201.9
[M+HCOO]-	512.25662	223.5
[M+CH3COO]-	526.27227	222.1
[M+Na-2H]-	488.23309	213.1
[M]+	467.25787	209.8
[M]-	467.25897	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26570

216.9

[M+Na]+

490.24764

220.2

[M-H]-

466.25114

225.4

[M+NH4]+

485.29224

222.7

[M+K]+

506.22158

216.1

[M+H-H2O]+

450.25568

201.9

[M+HCOO]-

512.25662

223.5

[M+CH3COO]-

526.27227

222.1

[M+Na-2H]-

488.23309

213.1

[M]+

467.25787

209.8

[M]-

467.25897

209.8

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

Brn 0597786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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