CID 162983820

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

Structural Information

Molecular Formula
C33H40O21
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)53-29-22(42)18-13(38)5-12(6-14(18)49-28(29)10-1-3-11(37)4-2-10)48-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31+,32+,33-/m1/s1
InChIKey
PQPYFJGNJYFTED-JKOXIANPSA-N
Compound name
7-[(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-5-hydroxy-2-(4-hydroxyphenyl)-3-[(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

772.20624 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.21352 260.6
[M+Na]+ 795.19546 263.5
[M-H]- 771.19896 256.7
[M+NH4]+ 790.24006 262.0
[M+K]+ 811.16940 261.5
[M+H-H2O]+ 755.20350 257.6
[M+HCOO]- 817.20444 263.4
[M+CH3COO]- 831.22009 266.8
[M+Na-2H]- 793.18091 286.2
[M]+ 772.20569 268.5
[M]- 772.20679 268.5
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.