CID 73092584

150035-90-8

Structural Information

Molecular Formula
C38H52O21
SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC)O
InChI
InChI=1S/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3
InChIKey
VICAQHYHEATZHF-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.3001 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.30738 280.2
[M+Na]+ 867.28932 282.2
[M-H]- 843.29282 277.9
[M+NH4]+ 862.33392 281.9
[M+K]+ 883.26326 289.0
[M+H-H2O]+ 827.29736 277.9
[M+HCOO]- 889.29830 282.6
[M+CH3COO]- 903.31395 285.5
[M+Na-2H]- 865.27477 300.4
[M]+ 844.29955 285.6
[M]- 844.30065 285.6
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.