PubChemLite - Plx5622 (C21H19F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(NC=C2CC3=C(N=C(C=C3)NCC4=C(N=CC(=C4)F)OC)F)N=C1

InChI

InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)

InChIKey

NSMOZFXKTHCPTQ-UHFFFAOYSA-N

Compound name

6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

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]+	396.16304	194.7
[M+Na]+	418.14498	205.9
[M-H]-	394.14848	197.7
[M+NH4]+	413.18958	202.6
[M+K]+	434.11892	196.6
[M+H-H2O]+	378.15302	181.3
[M+HCOO]-	440.15396	211.8
[M+CH3COO]-	454.16961	203.4
[M+Na-2H]-	416.13043	197.0
[M]+	395.15521	195.9
[M]-	395.15631	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.16304

194.7

[M+Na]+

418.14498

205.9

[M-H]-

394.14848

197.7

[M+NH4]+

413.18958

202.6

[M+K]+

434.11892

196.6

[M+H-H2O]+

378.15302

181.3

[M+HCOO]-

440.15396

211.8

[M+CH3COO]-

454.16961

203.4

[M+Na-2H]-

416.13043

197.0

[M]+

395.15521

195.9

[M]-

395.15631

195.9

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

Plx5622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe