CID 11968590

77298-68-1

Structural Information

Molecular Formula
C33H40O22
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C33H40O22/c34-6-13-17(40)21(44)24(47)31(49-13)53-27-12(39)5-11(38)16-20(43)29(26(52-28(16)27)9-1-3-10(37)4-2-9)54-33-30(23(46)19(42)15(8-36)51-33)55-32-25(48)22(45)18(41)14(7-35)50-32/h1-5,13-15,17-19,21-25,30-42,44-48H,6-8H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,30-,31+,32+,33+/m1/s1
InChIKey
IQGKZHYKAGWLNS-CVFWACMRSA-N
Compound name
3-[(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-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(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

788.2011 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.208376 261.9
[M+Na]+ 811.190318 264.9
[M-H]- 787.193824 258.3
[M+NH4]+ 806.234923 263.4
[M+K]+ 827.164258 262.9
[M+H-H2O]+ 771.198360 259.6
[M+HCOO]- 833.199301 264.7
[M+CH3COO]- 847.214951 268.0
[M+Na-2H]- 809.175766 287.9
[M]+ 788.20055142 269.3
[M]- 788.20164858 269.3
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.