CID 489947

(+)-5'-demethoxyepiexcelsin

Structural Information

Molecular Formula
C21H20O7
SMILES
COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1
InChIKey
FHVJDYZMZCJFRZ-WZBLMQSHSA-N
Compound name
6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.1209 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 178.7
[M+Na]+ 407.11012 186.4
[M-H]- 383.11362 195.1
[M+NH4]+ 402.15472 192.0
[M+K]+ 423.08406 190.1
[M+H-H2O]+ 367.11816 180.9
[M+HCOO]- 429.11910 192.5
[M+CH3COO]- 443.13475 191.1
[M+Na-2H]- 405.09557 177.1
[M]+ 384.12035 186.0
[M]- 384.12145 186.0
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.