PubChemLite - Aranazole b (C24H33Cl6NO5S)

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)O)C)Cl)Cl)Cl)O)Cl)Cl)Cl

InChI

InChI=1S/C24H33Cl6NO5S/c1-4-13(25)7-14(26)5-6-15(27)21(33)20(30)19(29)16(28)8-18-11(2)23(36-10-35-18)22(34)24-31-17(9-37-24)12(3)32/h5-6,9,11,13-16,18-23,33-34H,4,7-8,10H2,1-3H3/b6-5-/t11-,13?,14?,15?,16?,18-,19?,20?,21?,22?,23-/m1/s1

InChIKey

RYSXYKPCSNNWNU-JTBFONRGSA-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]-hydroxymethyl]-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]+	658.02834	217.4
[M+Na]+	680.01028	215.2
[M-H]-	656.01378	214.9
[M+NH4]+	675.05488	217.0
[M+K]+	695.98422	214.6
[M+H-H2O]+	640.01832	216.1
[M+HCOO]-	702.01926	191.7
[M+CH3COO]-	716.03491	253.5
[M+Na-2H]-	677.99573	202.5
[M]+	657.02051	218.3
[M]-	657.02161	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.02834

217.4

[M+Na]+

680.01028

215.2

[M-H]-

656.01378

214.9

[M+NH4]+

675.05488

217.0

[M+K]+

695.98422

214.6

[M+H-H2O]+

640.01832

216.1

[M+HCOO]-

702.01926

191.7

[M+CH3COO]-

716.03491

253.5

[M+Na-2H]-

677.99573

202.5

[M]+

657.02051

218.3

[M]-

657.02161

218.3

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

Aranazole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe