Pmid25666693-compound-13 (C22H22FN3O2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C=CC2=C(C=CC=C21)NC(=O)N[C@@H]3CC[C@H](C3)C4=CC=CC=C4F

InChI

InChI=1S/C22H22FN3O2/c1-26-20-8-4-7-19(17(20)11-12-21(26)27)25-22(28)24-15-10-9-14(13-15)16-5-2-3-6-18(16)23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H2,24,25,28)/t14-,15-/m1/s1

InChIKey

NGJOCHXSRSVEDI-HUUCEWRRSA-N

Compound name

1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

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]+	380.176896	189.1
[M+Na]+	402.158838	195.6
[M-H]-	378.162344	197.2
[M+NH4]+	397.203443	201.6
[M+K]+	418.132778	189.2
[M+H-H2O]+	362.166880	178.4
[M+HCOO]-	424.167821	209.0
[M+CH3COO]-	438.183471	198.5
[M+Na-2H]-	400.144286	189.5
[M]+	379.16907142	185.9
[M]-	379.17016858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.176896

189.1

[M+Na]+

402.158838

195.6

[M-H]-

378.162344

197.2

[M+NH4]+

397.203443

201.6

[M+K]+

418.132778

189.2

[M+H-H2O]+

362.166880

178.4

[M+HCOO]-

424.167821

209.0

[M+CH3COO]-

438.183471

198.5

[M+Na-2H]-

400.144286

189.5

[M]+

379.16907142

185.9

[M]-

379.17016858

185.9

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

Pmid25666693-compound-13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe