PubChemLite - Azd-3199 (C32H42N4O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C32H42N4O4S/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39)

InChIKey

ZVULMJYRVAVKCP-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)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]+	579.29994	239.5
[M+Na]+	601.28188	240.7
[M-H]-	577.28538	244.8
[M+NH4]+	596.32648	244.5
[M+K]+	617.25582	235.2
[M+H-H2O]+	561.28992	228.9
[M+HCOO]-	623.29086	253.8
[M+CH3COO]-	637.30651	264.1
[M+Na-2H]-	599.26733	238.6
[M]+	578.29211	248.8
[M]-	578.29321	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.29994

239.5

[M+Na]+

601.28188

240.7

[M-H]-

577.28538

244.8

[M+NH4]+

596.32648

244.5

[M+K]+

617.25582

235.2

[M+H-H2O]+

561.28992

228.9

[M+HCOO]-

623.29086

253.8

[M+CH3COO]-

637.30651

264.1

[M+Na-2H]-

599.26733

238.6

[M]+

578.29211

248.8

[M]-

578.29321

248.8

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

Azd-3199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe