PubChemLite - Capeserod (C23H25ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C(=O)OC(=N2)C3=CC(=C(C4=C3OCCO4)N)Cl)CCC5=CC=CC=C5

InChI

InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2

InChIKey

MDBNTXARNGRHEV-UHFFFAOYSA-N

Compound name

5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-one

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]+	457.16371	213.5
[M+Na]+	479.14565	220.2
[M-H]-	455.14915	223.6
[M+NH4]+	474.19025	216.2
[M+K]+	495.11959	216.3
[M+H-H2O]+	439.15369	201.2
[M+HCOO]-	501.15463	219.9
[M+CH3COO]-	515.17028	220.4
[M+Na-2H]-	477.13110	211.3
[M]+	456.15588	213.9
[M]-	456.15698	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16371

213.5

[M+Na]+

479.14565

220.2

[M-H]-

455.14915

223.6

[M+NH4]+

474.19025

216.2

[M+K]+

495.11959

216.3

[M+H-H2O]+

439.15369

201.2

[M+HCOO]-

501.15463

219.9

[M+CH3COO]-

515.17028

220.4

[M+Na-2H]-

477.13110

211.3

[M]+

456.15588

213.9

[M]-

456.15698

213.9

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

Capeserod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe