CID 139590216

Aspergillusether d

Structural Information

Molecular Formula
C20H20Cl2O6
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)O)C)O)OC2=C(C(=C(C(=C2)O)Cl)C)C(=O)OC
InChI
InChI=1S/C20H20Cl2O6/c1-6-8(2)13-16(22)17(24)10(4)18(25)19(13)28-12-7-11(23)15(21)9(3)14(12)20(26)27-5/h6-7,23-25H,1-5H3/b8-6+
InChIKey
JYBXDWXPXSTXCT-SOFGYWHQSA-N
Compound name
methyl 6-[2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylphenoxy]-3-chloro-4-hydroxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.0637 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.07098 188.1
[M+Na]+ 449.05292 199.3
[M-H]- 425.05642 192.3
[M+NH4]+ 444.09752 199.2
[M+K]+ 465.02686 193.7
[M+H-H2O]+ 409.06096 183.9
[M+HCOO]- 471.06190 196.3
[M+CH3COO]- 485.07755 223.7
[M+Na-2H]- 447.03837 183.1
[M]+ 426.06315 197.1
[M]- 426.06425 197.1
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.