CID 170990778

Aspergillusether g

Structural Information

Molecular Formula
C20H19Cl3O6
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)O)C)O)OC2=C(C(=C(C(=C2C(=O)OC)C)Cl)O)Cl
InChI
InChI=1S/C20H19Cl3O6/c1-6-7(2)10-13(22)15(24)9(4)16(25)19(10)29-18-11(20(27)28-5)8(3)12(21)17(26)14(18)23/h6,24-26H,1-5H3/b7-6+
InChIKey
GIGHLJKMCKMHHW-VOTSOKGWSA-N
Compound name
methyl 2-[2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylphenoxy]-3,5-dichloro-4-hydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.02472 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.03200 190.2
[M+Na]+ 483.01394 202.0
[M-H]- 459.01744 193.7
[M+NH4]+ 478.05854 200.5
[M+K]+ 498.98788 196.2
[M+H-H2O]+ 443.02198 187.3
[M+HCOO]- 505.02292 193.5
[M+CH3COO]- 519.03857 229.1
[M+Na-2H]- 480.99939 184.1
[M]+ 460.02417 199.9
[M]- 460.02527 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.