CID 101715615

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

Structural Information

Molecular Formula
C42H46O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-3-16-2-8-20(45)21(46)10-16)42(59-15)60-19-11-22(47)27-23(12-19)61-37(17-4-6-18(44)7-5-17)38(31(27)52)64-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-3+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40-,41-,42-/m0/s1
InChIKey
AOXSSLNAZRFCMH-HXMTWWTKSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.243 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.250276 286.3
[M+Na]+ 941.232218 290.6
[M-H]- 917.235724 285.8
[M+NH4]+ 936.276823 288.9
[M+K]+ 957.206158 285.7
[M+H-H2O]+ 901.240260 282.2
[M+HCOO]- 963.241201 289.6
[M+CH3COO]- 977.256851 292.3
[M+Na-2H]- 939.217666 313.2
[M]+ 918.24245142 300.0
[M]- 918.24354858 300.0
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.