CID 15126644

5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Structural Information

Molecular Formula
C32H38O16
SMILES
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C32H38O16/c1-12(2)3-8-15-17(44-31-26(42)24(40)21(37)18(10-33)45-31)9-16(36)20-23(39)30(28(47-29(15)20)13-4-6-14(35)7-5-13)48-32-27(43)25(41)22(38)19(11-34)46-32/h3-7,9,18-19,21-22,24-27,31-38,40-43H,8,10-11H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,27-,31-,32+/m1/s1
InChIKey
SLUGZPRLJCECEX-ZWSGDWEDSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.216 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.22328 248.3
[M+Na]+ 701.20522 252.0
[M-H]- 677.20872 245.0
[M+NH4]+ 696.24982 249.9
[M+K]+ 717.17916 247.4
[M+H-H2O]+ 661.21326 240.9
[M+HCOO]- 723.21420 251.6
[M+CH3COO]- 737.22985 255.3
[M+Na-2H]- 699.19067 272.9
[M]+ 678.21545 259.8
[M]- 678.21655 259.8
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.