CID 155801636

Aranazole d

Structural Information

Molecular Formula
C25H35Cl4NO6S
SMILES
CCC(C/C=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)OC)C)Cl)Cl)Cl)O)Cl
InChI
InChI=1S/C25H35Cl4NO6S/c1-5-14(26)7-6-8-17(32)22-23(36-22)20(29)19(28)15(27)9-18-12(2)21(35-11-34-18)24(33-4)25-30-16(10-37-25)13(3)31/h6,8,10,12,14-15,17-24,32H,5,7,9,11H2,1-4H3/b8-6+/t12-,14?,15?,17?,18-,19?,20?,21-,22-,23-,24?/m1/s1
InChIKey
AUXCARRWWRCVMM-ZZFZSVSRSA-N
Compound name
1-[2-[methoxy-[(4R,5R,6R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(E)-5-chloro-1-hydroxyhept-2-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

617.09393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.10121 208.7
[M+Na]+ 640.08315 209.7
[M-H]- 616.08665 214.0
[M+NH4]+ 635.12775 205.6
[M+K]+ 656.05709 208.4
[M+H-H2O]+ 600.09119 205.3
[M+HCOO]- 662.09213 193.8
[M+CH3COO]- 676.10778 252.9
[M+Na-2H]- 638.06860 198.0
[M]+ 617.09338 219.2
[M]- 617.09448 219.2
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.