CID 100982383

7-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C32H38O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)49-28-22(39)18-15(34)7-14(8-17(18)48-27(28)12-3-5-13(33)6-4-12)47-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16+,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
InChIKey
HFVRSZGPXFXZLJ-DETDWBCYSA-N
Compound name
7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2058 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.21308 255.0
[M+Na]+ 733.19502 258.2
[M-H]- 709.19852 250.8
[M+NH4]+ 728.23962 256.5
[M+K]+ 749.16896 255.2
[M+H-H2O]+ 693.20306 250.7
[M+HCOO]- 755.20400 258.0
[M+CH3COO]- 769.21965 261.5
[M+Na-2H]- 731.18047 280.2
[M]+ 710.20525 264.9
[M]- 710.20635 264.9
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.