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 243.4
[M+Na]+ 613.18917 245.7
[M-H]- 589.19267 240.0
[M+NH4]+ 608.23377 244.8
[M+K]+ 629.16311 238.4
[M+H-H2O]+ 573.19721 226.3
[M+HCOO]- 635.19815 246.5
[M+CH3COO]- 649.21380 258.0
[M+Na-2H]- 611.17462 257.9
[M]+ 590.19940 249.2
[M]- 590.20050 249.2
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.