PubChemLite - Dsp-2230 (C20H20F3N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N)NCC1=NC2=C(N1C3CCC3)N=C(C=C2)OC4=CC(=C(C(=C4)F)F)F

InChI

InChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m0/s1

InChIKey

HHXCJIMPEJSJTG-JTQLQIEISA-N

Compound name

(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide

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]+	420.16420	202.5
[M+Na]+	442.14614	209.2
[M-H]-	418.14964	205.4
[M+NH4]+	437.19074	204.2
[M+K]+	458.12008	206.4
[M+H-H2O]+	402.15418	183.4
[M+HCOO]-	464.15512	217.1
[M+CH3COO]-	478.17077	234.9
[M+Na-2H]-	440.13159	199.2
[M]+	419.15637	209.4
[M]-	419.15747	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16420

202.5

[M+Na]+

442.14614

209.2

[M-H]-

418.14964

205.4

[M+NH4]+

437.19074

204.2

[M+K]+

458.12008

206.4

[M+H-H2O]+

402.15418

183.4

[M+HCOO]-

464.15512

217.1

[M+CH3COO]-

478.17077

234.9

[M+Na-2H]-

440.13159

199.2

[M]+

419.15637

209.4

[M]-

419.15747

209.4

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

Dsp-2230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe