PubChemLite - Schembl14034177 (C22H22FN3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2CC3(CC3)N4C5=C(C(=C4C2=O)O)C(=O)N(CC5)CC6=CC=C(C=C6)F

InChI

InChI=1S/C22H22FN3O3/c23-14-3-1-13(2-4-14)11-24-10-7-16-17(20(24)28)19(27)18-21(29)25(15-5-6-15)12-22(8-9-22)26(16)18/h1-4,15,27H,5-12H2

InChIKey

JYEAFJSRCCVIBX-UHFFFAOYSA-N

Compound name

11-cyclopropyl-5-[(4-fluorophenyl)methyl]-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-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]+	396.17180	210.8
[M+Na]+	418.15374	219.6
[M-H]-	394.15724	216.4
[M+NH4]+	413.19834	212.7
[M+K]+	434.12768	212.4
[M+H-H2O]+	378.16178	202.7
[M+HCOO]-	440.16272	218.4
[M+CH3COO]-	454.17837	215.6
[M+Na-2H]-	416.13919	206.2
[M]+	395.16397	211.4
[M]-	395.16507	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.17180

210.8

[M+Na]+

418.15374

219.6

[M-H]-

394.15724

216.4

[M+NH4]+

413.19834

212.7

[M+K]+

434.12768

212.4

[M+H-H2O]+

378.16178

202.7

[M+HCOO]-

440.16272

218.4

[M+CH3COO]-

454.17837

215.6

[M+Na-2H]-

416.13919

206.2

[M]+

395.16397

211.4

[M]-

395.16507

211.4

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

Schembl14034177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe