CID 139590214

Aspergillusether b

Structural Information

Molecular Formula
C20H22O6
SMILES
C/C=C(\C)/C1=CC(=C(C(=C1OC2=C(C(=CC(=C2)O)C)C(=O)OC)O)C)O
InChI
InChI=1S/C20H22O6/c1-6-10(2)14-9-15(22)12(4)18(23)19(14)26-16-8-13(21)7-11(3)17(16)20(24)25-5/h6-9,21-23H,1-5H3/b10-6+
InChIKey
MRFZDDXTMDVMTM-UXBLZVDNSA-N
Compound name
methyl 2-[6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy]-4-hydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.14163 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 181.8
[M+Na]+ 381.13085 190.2
[M-H]- 357.13435 185.8
[M+NH4]+ 376.17545 193.4
[M+K]+ 397.10479 186.9
[M+H-H2O]+ 341.13889 174.8
[M+HCOO]- 403.13983 199.0
[M+CH3COO]- 417.15548 213.4
[M+Na-2H]- 379.11630 178.4
[M]+ 358.14108 186.2
[M]- 358.14218 186.2
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.