PubChemLite - Azd-4818 (C27H32Cl2N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)OC1=C(C=C(C(=C1)OC[C@H](CN2CCC3(CC2)CC4=C(O3)C=CC(=C4)Cl)O)C(=O)NC)Cl

InChI

InChI=1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/t18-/m0/s1

InChIKey

HVTUHSABWJPWNK-SFHVURJKSA-N

Compound name

2-[2-chloro-5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid

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]+	567.16588	226.1
[M+Na]+	589.14782	229.8
[M-H]-	565.15132	231.4
[M+NH4]+	584.19242	232.2
[M+K]+	605.12176	227.0
[M+H-H2O]+	549.15586	220.0
[M+HCOO]-	611.15680	225.8
[M+CH3COO]-	625.17245	248.0
[M+Na-2H]-	587.13327	224.2
[M]+	566.15805	231.5
[M]-	566.15915	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.16588

226.1

[M+Na]+

589.14782

229.8

[M-H]-

565.15132

231.4

[M+NH4]+

584.19242

232.2

[M+K]+

605.12176

227.0

[M+H-H2O]+

549.15586

220.0

[M+HCOO]-

611.15680

225.8

[M+CH3COO]-

625.17245

248.0

[M+Na-2H]-

587.13327

224.2

[M]+

566.15805

231.5

[M]-

566.15915

231.5

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

Azd-4818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe