CID 134816180

Methyl 2-[2-(3,5-dichloro-2,6-dihydroxy-4-methyl-phenyl)acetyl]-5-hydroxy-3-methoxy-benzoate

Structural Information

Molecular Formula
C18H16Cl2O7
SMILES
CC1=C(C(=C(C(=C1Cl)O)CC(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl
InChI
InChI=1S/C18H16Cl2O7/c1-7-14(19)16(23)10(17(24)15(7)20)6-11(22)13-9(18(25)27-3)4-8(21)5-12(13)26-2/h4-5,21,23-24H,6H2,1-3H3
InChIKey
PSYTXIRPMIFYAJ-UHFFFAOYSA-N
Compound name
methyl 2-[2-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)acetyl]-5-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0273 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03458 181.4
[M+Na]+ 437.01652 192.3
[M-H]- 413.02002 185.7
[M+NH4]+ 432.06112 192.6
[M+K]+ 452.99046 187.8
[M+H-H2O]+ 397.02456 177.1
[M+HCOO]- 459.02550 190.6
[M+CH3COO]- 473.04115 219.4
[M+Na-2H]- 435.00197 178.3
[M]+ 414.02675 190.9
[M]- 414.02785 190.9
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.