CID 162922923

2-[4-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one

Structural Information

Molecular Formula
C39H50O25
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C39H50O25/c1-11-24(46)28(50)32(54)36(56-11)63-34-30(52)26(48)21(9-41)61-38(34)57-13-5-15(44)23-16(45)7-18(58-19(23)6-13)12-2-3-17(14(43)4-12)59-39-35(31(53)27(49)22(10-42)62-39)64-37-33(55)29(51)25(47)20(8-40)60-37/h2-7,11,20-22,24-44,46-55H,8-10H2,1H3/t11-,20+,21+,22+,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1
InChIKey
LCYHTMUIUGVIMS-MSYRBNGGSA-N
Compound name
2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.2641 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.27138 283.4
[M+Na]+ 941.25332 286.6
[M-H]- 917.25682 281.0
[M+NH4]+ 936.29792 285.3
[M+K]+ 957.22726 284.7
[M+H-H2O]+ 901.26136 284.3
[M+HCOO]- 963.26230 286.1
[M+CH3COO]- 977.27795 288.9
[M+Na-2H]- 939.23877 311.7
[M]+ 918.26355 291.6
[M]- 918.26465 291.6
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.