CID 131752680

5'-hydroxy-3'-methoxysativan

Structural Information

Molecular Formula
C18H20O6
SMILES
COC1=C(C(=C(C=C1C2CC3=C(C=C(C=C3)O)OC2)O)OC)OC
InChI
InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3
InChIKey
DGDBODTZBJMGDR-UHFFFAOYSA-N
Compound name
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
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 175.4
[M+Na]+ 355.11520 189.3
[M+NH4]+ 350.15980 182.3
[M+K]+ 371.08914 183.8
[M-H]- 331.11870 180.0
[M+Na-2H]- 353.10065 180.1
[M]+ 332.12543 178.7
[M]- 332.12653 178.7
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