PubChemLite - Azd-3161 (C23H21F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(N=C1)C2=C3C[C@@H](COC3=CC=C2)NC(=O)C4=CN=C(C=C4)COCC(F)(F)F

InChI

InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1

InChIKey

LRHQXIQLHVPUNA-INIZCTEOSA-N

Compound name

N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

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]+	475.15878	213.6
[M+Na]+	497.14072	219.5
[M-H]-	473.14422	216.2
[M+NH4]+	492.18532	215.6
[M+K]+	513.11466	214.6
[M+H-H2O]+	457.14876	197.9
[M+HCOO]-	519.14970	223.6
[M+CH3COO]-	533.16535	236.7
[M+Na-2H]-	495.12617	216.7
[M]+	474.15095	212.1
[M]-	474.15205	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15878

213.6

[M+Na]+

497.14072

219.5

[M-H]-

473.14422

216.2

[M+NH4]+

492.18532

215.6

[M+K]+

513.11466

214.6

[M+H-H2O]+

457.14876

197.9

[M+HCOO]-

519.14970

223.6

[M+CH3COO]-

533.16535

236.7

[M+Na-2H]-

495.12617

216.7

[M]+

474.15095

212.1

[M]-

474.15205

212.1

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

Azd-3161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe