CID 102444979

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

Structural Information

Molecular Formula
C32H38O19
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](O5)CO)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c1-10-19(36)23(40)26(43)30(46-10)45-9-17-21(38)24(41)27(44)32(50-17)51-29-22(39)18-14(35)6-13(47-31-25(42)20(37)16(8-33)49-31)7-15(18)48-28(29)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-27,30-38,40-44H,8-9H2,1H3/t10-,16-,17+,19-,20-,21-,23+,24-,25+,26+,27+,30+,31+,32-/m0/s1
InChIKey
PWFGPIVPLXWWQL-YIVBLMRTSA-N
Compound name
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.20074 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20802 257.7
[M+Na]+ 749.18996 261.1
[M-H]- 725.19346 254.9
[M+NH4]+ 744.23456 259.6
[M+K]+ 765.16390 262.3
[M+H-H2O]+ 709.19800 253.5
[M+HCOO]- 771.19894 260.9
[M+CH3COO]- 785.21459 264.4
[M+Na-2H]- 747.17541 279.3
[M]+ 726.20019 266.1
[M]- 726.20129 266.1
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.