CID 612831

Dihydrogeodin(2-)

Structural Information

Molecular Formula
C17H14Cl2O7
SMILES
CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl
InChI
InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3
InChIKey
AXIPUIQLQUNOCF-UHFFFAOYSA-N
Compound name
methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

400.01166 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01894 176.9
[M+Na]+ 423.00088 188.2
[M-H]- 399.00438 181.3
[M+NH4]+ 418.04548 188.6
[M+K]+ 438.97482 183.9
[M+H-H2O]+ 383.00892 172.8
[M+HCOO]- 445.00986 186.4
[M+CH3COO]- 459.02551 216.6
[M+Na-2H]- 420.98633 174.3
[M]+ 400.01111 186.0
[M]- 400.01221 186.0
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

patents stripe