PubChemLite - Azd-9742 (C25H26FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]([C@H]1NCC2=CC3=C(C=N2)OCCO3)F)CCN4C(=O)C=CC5=C4C=C(C=C5)C#N

InChI

InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2/t20-,21+/m1/s1

InChIKey

JYJKOWWSKTWAJA-RTWAWAEBSA-N

Compound name

1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

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]+	464.20925	207.7
[M+Na]+	486.19119	215.4
[M-H]-	462.19469	209.9
[M+NH4]+	481.23579	208.9
[M+K]+	502.16513	206.6
[M+H-H2O]+	446.19923	186.6
[M+HCOO]-	508.20017	213.1
[M+CH3COO]-	522.21582	211.6
[M+Na-2H]-	484.17664	208.7
[M]+	463.20142	199.0
[M]-	463.20252	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20925

207.7

[M+Na]+

486.19119

215.4

[M-H]-

462.19469

209.9

[M+NH4]+

481.23579

208.9

[M+K]+

502.16513

206.6

[M+H-H2O]+

446.19923

186.6

[M+HCOO]-

508.20017

213.1

[M+CH3COO]-

522.21582

211.6

[M+Na-2H]-

484.17664

208.7

[M]+

463.20142

199.0

[M]-

463.20252

199.0

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

Azd-9742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe