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]+ 618.101206 208.7
[M+Na]+ 640.083148 209.7
[M-H]- 616.086654 214.0
[M+NH4]+ 635.127753 205.6
[M+K]+ 656.057088 208.4
[M+H-H2O]+ 600.091190 205.3
[M+HCOO]- 662.092131 193.8
[M+CH3COO]- 676.107781 252.9
[M+Na-2H]- 638.068596 198.0
[M]+ 617.09338142 219.2
[M]- 617.09447858 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.