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 270.1
[M+Na]+ 853.31008 271.9
[M-H]- 829.31358 269.7
[M+NH4]+ 848.35468 271.3
[M+K]+ 869.28402 264.9
[M+H-H2O]+ 813.31812 258.1
[M+HCOO]- 875.31906 272.4
[M+CH3COO]- 889.33471 275.6
[M+Na-2H]- 851.29553 295.9
[M]+ 830.32031 279.4
[M]- 830.32141 279.4
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.