CID 16108209

2-(3,4-dihydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C39H50O25
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H50O25/c1-10-21(44)26(49)30(53)36(57-10)56-9-19-24(47)29(52)35(64-37-31(54)27(50)22(45)11(2)58-37)39(62-19)63-34-25(48)20-16(43)6-13(59-38-32(55)28(51)23(46)18(8-40)61-38)7-17(20)60-33(34)12-3-4-14(41)15(42)5-12/h3-7,10-11,18-19,21-24,26-32,35-47,49-55H,8-9H2,1-2H3/t10-,11-,18+,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38+,39-/m0/s1
InChIKey
XGAPXPDRYJCAOH-CWVQPVGISA-N
Compound name
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.2641 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.27138 283.7
[M+Na]+ 941.25332 287.2
[M-H]- 917.25682 281.5
[M+NH4]+ 936.29792 285.8
[M+K]+ 957.22726 284.9
[M+H-H2O]+ 901.26136 285.1
[M+HCOO]- 963.26230 286.6
[M+CH3COO]- 977.27795 289.4
[M+Na-2H]- 939.23877 312.4
[M]+ 918.26355 292.4
[M]- 918.26465 292.4
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.