CID 14429512

[(2s,3s,4s,5r,6s)-4-[(2s,3r,4s,5r)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C42H52O21
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17-,24+,26+,28+,30-,31+,32+,33+,34-,37-,39-,40-,41+,42-/m0/s1
InChIKey
NKJJMKATLZNGPP-WDMHTFTOSA-N
Compound name
[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.3001 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.30738 290.2
[M+Na]+ 915.28932 292.2
[M-H]- 891.29282 290.0
[M+NH4]+ 910.33392 292.0
[M+K]+ 931.26326 285.6
[M+H-H2O]+ 875.29736 284.8
[M+HCOO]- 937.29830 292.8
[M+CH3COO]- 951.31395 295.5
[M+Na-2H]- 913.27477 317.5
[M]+ 892.29955 304.4
[M]- 892.30065 304.4
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.