CID 139590215

Aspergillusether c

Structural Information

Molecular Formula
C20H21ClO6
SMILES
C/C=C(\C)/C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)O)Cl)C)C(=O)OC)O)C)O
InChI
InChI=1S/C20H21ClO6/c1-6-9(2)12-7-13(22)10(3)18(24)19(12)27-15-8-14(23)17(21)11(4)16(15)20(25)26-5/h6-8,22-24H,1-5H3/b9-6+
InChIKey
QUPZSFFZSBHXJU-RMKNXTFCSA-N
Compound name
methyl 6-[6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy]-3-chloro-4-hydroxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.10266 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10994 185.5
[M+Na]+ 415.09188 195.5
[M-H]- 391.09538 189.9
[M+NH4]+ 410.13648 197.1
[M+K]+ 431.06582 190.8
[M+H-H2O]+ 375.09992 179.9
[M+HCOO]- 437.10086 198.5
[M+CH3COO]- 451.11651 218.3
[M+Na-2H]- 413.07733 181.4
[M]+ 392.10211 192.7
[M]- 392.10321 192.7
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.