PubChemLite - Kelevan (C17H12Cl10O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(=O)CC1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O

InChI

InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3

InChIKey

POSKOXIJDWDKPH-UHFFFAOYSA-N

Compound name

ethyl 5-(1,2,3,4,6,7,8,9,10,10-decachloro-5-hydroxy-5-pentacyclo[5.3.0.02,6.03,9.04,8]decanyl)-4-oxopentanoate

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]+	630.76938	203.3
[M+Na]+	652.75132	207.7
[M-H]-	628.75482	196.0
[M+NH4]+	647.79592	211.5
[M+K]+	668.72526	203.6
[M+H-H2O]+	612.75936	204.6
[M+HCOO]-	674.76030	184.3
[M+CH3COO]-	688.77595	201.3
[M+Na-2H]-	650.73677	198.1
[M]+	629.76155	204.3
[M]-	629.76265	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.76938

203.3

[M+Na]+

652.75132

207.7

[M-H]-

628.75482

196.0

[M+NH4]+

647.79592

211.5

[M+K]+

668.72526

203.6

[M+H-H2O]+

612.75936

204.6

[M+HCOO]-

674.76030

184.3

[M+CH3COO]-

688.77595

201.3

[M+Na-2H]-

650.73677

198.1

[M]+

629.76155

204.3

[M]-

629.76265

204.3

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

Kelevan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe