CID 131752785

6'-hmg sdg

Structural Information

Molecular Formula
C38H54O20
SMILES
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC(CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43)
InChIKey
VGZBSVLZAQPYAD-UHFFFAOYSA-N
Compound name
5-[[6-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.32086 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.32814 271.9
[M+Na]+ 853.31008 274.0
[M+NH4]+ 848.35468 273.5
[M+K]+ 869.28402 276.5
[M-H]- 829.31358 267.5
[M+Na-2H]- 851.29553 293.7
[M]+ 830.32031 272.0
[M]- 830.32141 272.0
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.