CID 101746085

Dtxsid101341547

Structural Information

Molecular Formula
C26H32O14
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1
InChIKey
ZPVXZDCYCDBKAJ-NCMRLHFPSA-N
Compound name
1-[2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

568.1792 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.186476 231.0
[M+Na]+ 591.168418 234.9
[M-H]- 567.171924 227.9
[M+NH4]+ 586.213023 232.4
[M+K]+ 607.142358 234.0
[M+H-H2O]+ 551.176460 219.5
[M+HCOO]- 613.177401 234.3
[M+CH3COO]- 627.193051 244.3
[M+Na-2H]- 589.153866 250.0
[M]+ 568.17865142 237.8
[M]- 568.17974858 237.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.