PubChemLite - Azd8848 (C29H43N7O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CCCN(CCCN3CCOCC3)CC4=CC=CC(=C4)CC(=O)OC)N

InChI

InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)

InChIKey

FEFIBEHSXLKJGI-UHFFFAOYSA-N

Compound name

methyl 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate

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]+	570.33988	240.2
[M+Na]+	592.32182	249.0
[M+NH4]+	587.36642	241.0
[M+K]+	608.29576	246.0
[M-H]-	568.32532	243.1
[M+Na-2H]-	590.30727	241.8
[M]+	569.33205	241.6
[M]-	569.33315	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.33988

240.2

[M+Na]+

592.32182

249.0

[M+NH4]+

587.36642

241.0

[M+K]+

608.29576

246.0

[M-H]-

568.32532

243.1

[M+Na-2H]-

590.30727

241.8

[M]+

569.33205

241.6

[M]-

569.33315

241.6

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

Azd8848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe