PubChemLite - Az505 (C29H38Cl2N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(CCNCCC2=C3C(=C(C=C2)O)NC(=O)CO3)C(=O)CCNCCC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)

InChIKey

LIBVHXXKHSODII-UHFFFAOYSA-N

Compound name

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]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]+	577.23428	239.6
[M+Na]+	599.21622	249.0
[M+NH4]+	594.26082	244.1
[M+K]+	615.19016	240.8
[M-H]-	575.21972	245.9
[M+Na-2H]-	597.20167	242.0
[M]+	576.22645	242.8
[M]-	576.22755	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.23428

239.6

[M+Na]+

599.21622

249.0

[M+NH4]+

594.26082

244.1

[M+K]+

615.19016

240.8

[M-H]-

575.21972

245.9

[M+Na-2H]-

597.20167

242.0

[M]+

576.22645

242.8

[M]-

576.22755

242.8

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

Az505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe