PubChemLite - N-{2,2-difluoro-2-[(2r)-piperidin-2-yl]ethyl}-2-[2-(1h-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine (C22H23F2N7O)

Structural Information

Molecular Formula

SMILES

C1CCN[C@H](C1)C(CNC2=NC=CC3=C2N=C(O3)CC4=CC=CC=C4N5C=NC=N5)(F)F

InChI

InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

InChIKey

VYJOAYZRCNHDNG-GOSISDBHSA-N

Compound name

N-[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-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]+	440.20048	198.6
[M+Na]+	462.18242	205.0
[M-H]-	438.18592	201.7
[M+NH4]+	457.22702	201.1
[M+K]+	478.15636	197.3
[M+H-H2O]+	422.19046	184.1
[M+HCOO]-	484.19140	208.1
[M+CH3COO]-	498.20705	204.4
[M+Na-2H]-	460.16787	199.8
[M]+	439.19265	194.3
[M]-	439.19375	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20048

198.6

[M+Na]+

462.18242

205.0

[M-H]-

438.18592

201.7

[M+NH4]+

457.22702

201.1

[M+K]+

478.15636

197.3

[M+H-H2O]+

422.19046

184.1

[M+HCOO]-

484.19140

208.1

[M+CH3COO]-

498.20705

204.4

[M+Na-2H]-

460.16787

199.8

[M]+

439.19265

194.3

[M]-

439.19375

194.3

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

N-{2,2-difluoro-2-[(2r)-piperidin-2-yl]ethyl}-2-[2-(1h-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe