CID 102317735

(e)-3-[4-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[2-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Structural Information

Molecular Formula
C32H40O18
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O)O)(CO)O
InChI
InChI=1S/C32H40O18/c33-10-20-22(38)24(40)26(42)29(48-20)47-16-6-7-17(19(37)9-16)18(36)8-3-14-1-4-15(5-2-14)46-30-27(25(41)23(39)21(11-34)49-30)50-31-28(43)32(44,12-35)13-45-31/h1-9,20-31,33-35,37-44H,10-13H2/b8-3+/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-/m1/s1
InChIKey
FYJCXNYYSACEJK-MRYIOYKESA-N
Compound name
(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.22144 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.22872 250.5
[M+Na]+ 735.21066 253.1
[M-H]- 711.21416 247.9
[M+NH4]+ 730.25526 251.7
[M+K]+ 751.18460 252.8
[M+H-H2O]+ 695.21870 241.5
[M+HCOO]- 757.21964 253.2
[M+CH3COO]- 771.23529 256.9
[M+Na-2H]- 733.19611 271.7
[M]+ 712.22089 256.0
[M]- 712.22199 256.0
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.