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

26
Patents

568.1792 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.18648 231.0
[M+Na]+ 591.16842 234.9
[M-H]- 567.17192 227.9
[M+NH4]+ 586.21302 232.4
[M+K]+ 607.14236 234.0
[M+H-H2O]+ 551.17646 219.5
[M+HCOO]- 613.17740 234.3
[M+CH3COO]- 627.19305 244.3
[M+Na-2H]- 589.15387 250.0
[M]+ 568.17865 237.8
[M]- 568.17975 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.