PubChemLite - Pmid25666693-compound-3 (C22H21F2N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=CC(=C2NC(=O)N[C@@H]3CC[C@@H](C3)C4=CC(=CC=C4)F)F)C=N1

InChI

InChI=1S/C22H21F2N3O/c1-13-9-19-16(12-25-13)6-8-20(24)21(19)27-22(28)26-18-7-5-15(11-18)14-3-2-4-17(23)10-14/h2-4,6,8-10,12,15,18H,5,7,11H2,1H3,(H2,26,27,28)/t15-,18+/m0/s1

InChIKey

PAFRMBKESKKSIA-MAUKXSAKSA-N

Compound name

1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]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]+	382.17256	189.7
[M+Na]+	404.15450	196.3
[M-H]-	380.15800	196.4
[M+NH4]+	399.19910	202.2
[M+K]+	420.12844	189.2
[M+H-H2O]+	364.16254	178.1
[M+HCOO]-	426.16348	208.2
[M+CH3COO]-	440.17913	198.6
[M+Na-2H]-	402.13995	189.3
[M]+	381.16473	184.8
[M]-	381.16583	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17256

189.7

[M+Na]+

404.15450

196.3

[M-H]-

380.15800

196.4

[M+NH4]+

399.19910

202.2

[M+K]+

420.12844

189.2

[M+H-H2O]+

364.16254

178.1

[M+HCOO]-

426.16348

208.2

[M+CH3COO]-

440.17913

198.6

[M+Na-2H]-

402.13995

189.3

[M]+

381.16473

184.8

[M]-

381.16583

184.8

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

Pmid25666693-compound-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe