PubChemLite - Aranazole c (C25H35Cl6NO5S)

Structural Information

Molecular Formula

SMILES

CCC(CC(/C=C\C(C(C(C(C(C[C@@H]1[C@H]([C@@H](OCO1)C(C2=NC(=CS2)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl)Cl)Cl

InChI

InChI=1S/C25H35Cl6NO5S/c1-5-14(26)8-15(27)6-7-16(28)22(34)21(31)20(30)17(29)9-19-12(2)23(37-11-36-19)24(35-4)25-32-18(10-38-25)13(3)33/h6-7,10,12,14-17,19-24,34H,5,8-9,11H2,1-4H3/b7-6-/t12-,14?,15?,16?,17?,19-,20?,21?,22?,23-,24?/m1/s1

InChIKey

KVAGQEMNZHLCBY-WLOZKBIXSA-N

Compound name

1-[2-[[(4R,5R,6R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone

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]+	672.04398	223.1
[M+Na]+	694.02592	220.9
[M-H]-	670.02942	221.5
[M+NH4]+	689.07052	222.8
[M+K]+	709.99986	220.7
[M+H-H2O]+	654.03396	221.2
[M+HCOO]-	716.03490	198.3
[M+CH3COO]-	730.05055	257.2
[M+Na-2H]-	692.01137	207.9
[M]+	671.03615	225.6
[M]-	671.03725	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.04398

223.1

[M+Na]+

694.02592

220.9

[M-H]-

670.02942

221.5

[M+NH4]+

689.07052

222.8

[M+K]+

709.99986

220.7

[M+H-H2O]+

654.03396

221.2

[M+HCOO]-

716.03490

198.3

[M+CH3COO]-

730.05055

257.2

[M+Na-2H]-

692.01137

207.9

[M]+

671.03615

225.6

[M]-

671.03725

225.6

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

Aranazole c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe