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 248.7
[M+Na]+ 641.22048 251.0
[M-H]- 617.22398 245.3
[M+NH4]+ 636.26508 250.1
[M+K]+ 657.19442 256.0
[M+H-H2O]+ 601.22852 234.4
[M+HCOO]- 663.22946 251.6
[M+CH3COO]- 677.24511 263.3
[M+Na-2H]- 639.20593 263.4
[M]+ 618.23071 254.6
[M]- 618.23181 254.6
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.