CID 3056765

Brn 0074495

Structural Information

Molecular Formula
C31H38O13
SMILES
CCCCOC1=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/C31H38O13/c1-4-5-6-39-29-20(37-2)7-14(8-21(29)38-3)23-15-9-18-19(42-13-41-18)10-16(15)28(17-12-40-30(36)24(17)23)44-31-27(35)26(34)25(33)22(11-32)43-31/h7-10,17,22-28,31-35H,4-6,11-13H2,1-3H3/t17-,22+,23+,24-,25+,26-,27+,28-,31-/m0/s1
InChIKey
DMNDGAMXJSDCIT-HZYUORQRSA-N
Compound name
(5R,5aR,8aR,9R)-9-(4-butoxy-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

618.23126 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.23854 243.0
[M+Na]+ 641.22048 248.8
[M+NH4]+ 636.26508 244.9
[M+K]+ 657.19442 253.4
[M-H]- 617.22398 249.2
[M+Na-2H]- 639.20593 257.6
[M]+ 618.23071 245.3
[M]- 618.23181 245.3
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.