CID 170855428

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

Structural Information

Molecular Formula
C40H46O25
SMILES
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(COC5C(C(C(CO5)O)O)O)O)OC6C(C(C(CO6)OC7C(C(CO7)(O)OO)O)O)O)COC3=O)C8=CC9=C(C=C8O)OCO9)OC
InChI
InChI=1S/C40H46O25/c1-52-20-3-14-15(4-21(20)53-2)31(17-7-54-34(48)26(17)25(14)16-5-22-23(6-18(16)41)61-13-60-22)63-38-33(39(49,11-58-38)10-57-35-29(45)27(43)19(42)8-55-35)64-36-30(46)28(44)24(9-56-36)62-37-32(47)40(50,65-51)12-59-37/h3-6,19,24,27-30,32-33,35-38,41-47,49-51H,7-13H2,1-2H3
InChIKey
DKAFQYLXPSJFQE-UHFFFAOYSA-N
Compound name
4-[3-[5-(4-hydroperoxy-3,4-dihydroxyoxolan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.2328 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.24008 280.2
[M+Na]+ 949.22202 282.1
[M-H]- 925.22552 281.9
[M+NH4]+ 944.26662 283.3
[M+K]+ 965.19596 295.7
[M+H-H2O]+ 909.23006 283.2
[M+HCOO]- 971.23100 283.9
[M+CH3COO]- 985.24665 286.5
[M+Na-2H]- 947.20747 294.6
[M]+ 926.23225 286.8
[M]- 926.23335 286.8
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.