CID 468872

201594-20-9

Structural Information

Molecular Formula
C20H16O8
SMILES
COC1=CC(=CC(=C1O)O)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
InChI
InChI=1S/C20H16O8/c1-25-15-3-8(2-12(21)19(15)23)16-9-4-13-14(28-7-27-13)5-10(9)18(22)11-6-26-20(24)17(11)16/h2-5,11,16-17,21,23H,6-7H2,1H3/t11-,16+,17-/m0/s1
InChIKey
LAOYXEVHXSQMQD-JECHBYEQSA-N
Compound name
(5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.0845 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09178 182.0
[M+Na]+ 407.07372 191.4
[M-H]- 383.07722 192.0
[M+NH4]+ 402.11832 195.2
[M+K]+ 423.04766 191.0
[M+H-H2O]+ 367.08176 178.1
[M+HCOO]- 429.08270 194.8
[M+CH3COO]- 443.09835 193.3
[M+Na-2H]- 405.05917 182.9
[M]+ 384.08395 187.2
[M]- 384.08505 187.2
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.