CID 170990779

Aspergillusether h

Structural Information

Molecular Formula
C19H17Cl3O6
SMILES
C/C=C(\C)/C1=C(C(=C(C(=C1Cl)O)C)O)OC2=C(C(=C(C(=C2C(=O)O)C)Cl)O)Cl
InChI
InChI=1S/C19H17Cl3O6/c1-5-6(2)9-12(21)14(23)8(4)15(24)18(9)28-17-10(19(26)27)7(3)11(20)16(25)13(17)22/h5,23-25H,1-4H3,(H,26,27)/b6-5+
InChIKey
SDAJISZDJQZUNR-AATRIKPKSA-N
Compound name
2-[2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylphenoxy]-3,5-dichloro-4-hydroxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.00906 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.01634 185.7
[M+Na]+ 468.99828 197.4
[M-H]- 445.00178 188.1
[M+NH4]+ 464.04288 195.8
[M+K]+ 484.97222 191.1
[M+H-H2O]+ 429.00632 183.4
[M+HCOO]- 491.00726 187.9
[M+CH3COO]- 505.02291 225.1
[M+Na-2H]- 466.98373 179.7
[M]+ 446.00851 193.4
[M]- 446.00961 193.4
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.