CID 155802303

Aranazole a

Structural Information

Molecular Formula
C24H32Cl5NO5S
SMILES
CCC(CC(/C=C\[C@@H]1[C@H](O1)C(C(C(C[C@@H]2[C@H]([C@@H](OCO2)C(C3=NC(=CS3)C(=O)C)O)C)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C24H32Cl5NO5S/c1-4-13(25)7-14(26)5-6-17-23(35-17)20(29)19(28)15(27)8-18-11(2)22(34-10-33-18)21(32)24-30-16(9-36-24)12(3)31/h5-6,9,11,13-15,17-23,32H,4,7-8,10H2,1-3H3/b6-5-/t11-,13?,14?,15?,17-,18-,19?,20?,21?,22-,23+/m1/s1
InChIKey
RGMRJERYAWLGFL-DIOVLAQMSA-N
Compound name
1-[2-[hydroxy-[(4R,5R,6R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(Z)-3,5-dichlorohept-1-enyl]oxiran-2-yl]butyl]-1,3-dioxan-4-yl]methyl]-1,3-thiazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.0444 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.05168 203.3
[M+Na]+ 644.03362 203.7
[M-H]- 620.03712 206.4
[M+NH4]+ 639.07822 200.1
[M+K]+ 660.00756 202.7
[M+H-H2O]+ 604.04166 200.1
[M+HCOO]- 666.04260 184.1
[M+CH3COO]- 680.05825 251.5
[M+Na-2H]- 642.01907 191.8
[M]+ 621.04385 210.1
[M]- 621.04495 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.