5f-app-pica (C23H26FN3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=CN(C3=CC=CC=C32)CCCCCF

InChI

InChI=1S/C23H26FN3O2/c24-13-7-2-8-14-27-16-19(18-11-5-6-12-21(18)27)23(29)26-20(22(25)28)15-17-9-3-1-4-10-17/h1,3-6,9-12,16,20H,2,7-8,13-15H2,(H2,25,28)(H,26,29)/t20-/m0/s1

InChIKey

DDVANTXQCRMRFF-FQEVSTJZSA-N

Compound name

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indole-3-carboxamide

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]+	396.208176	196.6
[M+Na]+	418.190118	200.9
[M-H]-	394.193624	200.6
[M+NH4]+	413.234723	207.8
[M+K]+	434.164058	195.1
[M+H-H2O]+	378.198160	186.0
[M+HCOO]-	440.199101	216.7
[M+CH3COO]-	454.214751	227.4
[M+Na-2H]-	416.175566	196.0
[M]+	395.20035142	197.1
[M]-	395.20144858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.208176

196.6

[M+Na]+

418.190118

200.9

[M-H]-

394.193624

200.6

[M+NH4]+

413.234723

207.8

[M+K]+

434.164058

195.1

[M+H-H2O]+

378.198160

186.0

[M+HCOO]-

440.199101

216.7

[M+CH3COO]-

454.214751

227.4

[M+Na-2H]-

416.175566

196.0

[M]+

395.20035142

197.1

[M]-

395.20144858

197.1

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

5f-app-pica

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe