CID 3056767

Brn 0073930

Structural Information

Molecular Formula
C29H34O13
SMILES
CCOC1=C(C=C(C=C1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI
InChI=1S/C29H34O13/c1-4-37-27-18(35-2)5-12(6-19(27)36-3)21-13-7-16-17(40-11-39-16)8-14(13)26(15-10-38-28(34)22(15)21)42-29-25(33)24(32)23(31)20(9-30)41-29/h5-8,15,20-26,29-33H,4,9-11H2,1-3H3/t15-,20+,21+,22-,23+,24-,25+,26-,29-/m0/s1
InChIKey
AQFTVPOQLUBUKA-JKTVECJGSA-N
Compound name
(5R,5aR,8aR,9R)-9-(4-ethoxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.19995 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.20723 234.5
[M+Na]+ 613.18917 242.4
[M+NH4]+ 608.23377 236.8
[M+K]+ 629.16311 247.8
[M-H]- 589.19267 240.9
[M+Na-2H]- 611.17462 251.8
[M]+ 590.19940 237.0
[M]- 590.20050 237.0
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.