CID 78131062

Schembl16272605

Structural Information

Molecular Formula
C35H38O17
SMILES
CC1C(C(C(C(O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)29(41)32(49-14(2)37)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3
InChIKey
VLDHUFFYSZHMGA-UHFFFAOYSA-N
Compound name
[2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

730.2109 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.21818 263.2
[M+Na]+ 753.20012 265.2
[M-H]- 729.20362 261.9
[M+NH4]+ 748.24472 265.4
[M+K]+ 769.17406 270.2
[M+H-H2O]+ 713.20816 260.3
[M+HCOO]- 775.20910 266.6
[M+CH3COO]- 789.22475 269.9
[M+Na-2H]- 751.18557 280.5
[M]+ 730.21035 274.2
[M]- 730.21145 274.2
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.