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]+ 903.25533 285.0
[M+Na]+ 925.23727 289.1
[M-H]- 901.24077 284.1
[M+NH4]+ 920.28187 287.4
[M+K]+ 941.21121 284.2
[M+H-H2O]+ 885.24531 280.2
[M+HCOO]- 947.24625 288.2
[M+CH3COO]- 961.26190 291.0
[M+Na-2H]- 923.22272 311.4
[M]+ 902.24750 299.2
[M]- 902.24860 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.