CID 101124673

[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C42H46O22
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)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)32(52)29(49)24(14-43)61-41)42(58-16)63-38-31(51)27-22(46)12-21(13-23(27)60-37(38)18-5-9-20(45)10-6-18)59-40-35(55)33(53)30(50)25(62-40)15-57-26(47)11-4-17-2-7-19(44)8-3-17/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1
InChIKey
COFIEYUEZUDPJJ-YTUFKZFNSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.24805 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.255326 285.0
[M+Na]+ 925.237268 289.1
[M-H]- 901.240774 284.1
[M+NH4]+ 920.281873 287.4
[M+K]+ 941.211208 284.2
[M+H-H2O]+ 885.245310 280.2
[M+HCOO]- 947.246251 288.2
[M+CH3COO]- 961.261901 291.0
[M+Na-2H]- 923.222716 311.4
[M]+ 902.24750142 299.2
[M]- 902.24859858 299.2
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.