CID 489948

(+)-epiexcelsin

Structural Information

Molecular Formula
C22H22O8
SMILES
COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6
InChI
InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
InChIKey
KDZZYNRHNQOKQW-WZBLMQSHSA-N
Compound name
6-[(3S,3aR,6R,6aR)-3-(7-methoxy-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

2
References

1
Patents

414.13147 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 186.1
[M+Na]+ 437.12069 193.9
[M-H]- 413.12419 202.8
[M+NH4]+ 432.16529 198.4
[M+K]+ 453.09463 198.0
[M+H-H2O]+ 397.12873 188.5
[M+HCOO]- 459.12967 199.6
[M+CH3COO]- 473.14532 198.2
[M+Na-2H]- 435.10614 183.9
[M]+ 414.13092 195.4
[M]- 414.13202 195.4
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.