CID 178055

Dioclein

Structural Information

Molecular Formula
C17H16O7
SMILES
COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=C(C=CC(=C3)O)O)O)OC
InChI
InChI=1S/C17H16O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)9-5-8(18)3-4-10(9)19/h3-5,7,12,18-19,21H,6H2,1-2H3/t12-/m0/s1
InChIKey
LJTSNTOXRSAZNS-LBPRGKRZSA-N
Compound name
(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

51
Patents

332.0896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09688 172.3
[M+Na]+ 355.07882 181.4
[M-H]- 331.08232 177.8
[M+NH4]+ 350.12342 184.3
[M+K]+ 371.05276 179.6
[M+H-H2O]+ 315.08686 164.9
[M+HCOO]- 377.08780 188.4
[M+CH3COO]- 391.10345 206.0
[M+Na-2H]- 353.06427 175.1
[M]+ 332.08905 175.9
[M]- 332.09015 175.9
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

patents stripe