CID 170855306

9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-[4-hydroxy-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-4-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydrofuran-2-yl]oxy-6,7-dimethoxy-3h-benzo[f]isobenzofuran-1-one

Structural Information

Molecular Formula
C36H40O20
SMILES
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(COC5C(C(C(CO5)O)O)O)O)OC6C(C(C(CO6)O)O)O)COC3=O)C7=CC8=C(C=C7O)OCO8)OC
InChI
InChI=1S/C36H40O20/c1-46-20-3-13-14(4-21(20)47-2)30(16-7-48-32(44)25(16)24(13)15-5-22-23(6-17(15)37)54-12-53-22)55-35-31(56-34-29(43)27(41)19(39)9-50-34)36(45,11-52-35)10-51-33-28(42)26(40)18(38)8-49-33/h3-6,18-19,26-29,31,33-35,37-43,45H,7-12H2,1-2H3
InChIKey
RYMXTTMXZAOLEV-UHFFFAOYSA-N
Compound name
9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-[4-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.2113 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.21858 266.6
[M+Na]+ 815.20052 268.6
[M-H]- 791.20402 266.0
[M+NH4]+ 810.24512 269.2
[M+K]+ 831.17446 279.2
[M+H-H2O]+ 775.20856 266.6
[M+HCOO]- 837.20950 270.2
[M+CH3COO]- 851.22515 273.3
[M+Na-2H]- 813.18597 281.9
[M]+ 792.21075 274.6
[M]- 792.21185 274.6
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.