CID 10065329

Isoduartin

Structural Information

Molecular Formula
C18H20O6
SMILES
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
InChI
InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3
InChIKey
BHZCUYWXAHPWFV-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

332.12598 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 175.1
[M+Na]+ 355.11520 183.3
[M-H]- 331.11870 181.4
[M+NH4]+ 350.15980 187.8
[M+K]+ 371.08914 181.8
[M+H-H2O]+ 315.12324 167.2
[M+HCOO]- 377.12418 192.1
[M+CH3COO]- 391.13983 207.9
[M+Na-2H]- 353.10065 178.2
[M]+ 332.12543 179.6
[M]- 332.12653 179.6
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