CID 4369314

Pod

Structural Information

Molecular Formula
C22H20O8
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2C3C(=COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-8,18-20,23H,9H2,1-3H3/t18-,19?,20+/m1/s1
InChIKey
QRXSRQZHGJSLHG-ITIDOPETSA-N
Compound name
(5S,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-8a,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1158 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12308 192.1
[M+Na]+ 435.10502 204.9
[M+NH4]+ 430.14962 198.8
[M+K]+ 451.07896 204.4
[M-H]- 411.10852 198.9
[M+Na-2H]- 433.09047 191.7
[M]+ 412.11525 195.8
[M]- 412.11635 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.