CID 87759921

Epimedokoreanoside i

Structural Information

Molecular Formula
C43H54O22
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]([C@H](O6)COC(=O)C)O)O)O)OC(=O)C
InChI
InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17-,25+,26+,28+,29+,31-,32-,33+,34+,35+,36-,40-,41+,42-,43-/m0/s1
InChIKey
KNAXSPPRLXJPMK-WAFDLGGUSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[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-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

922.31067 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.31795 293.9
[M+Na]+ 945.29989 296.1
[M-H]- 921.30339 294.1
[M+NH4]+ 940.34449 295.9
[M+K]+ 961.27383 289.5
[M+H-H2O]+ 905.30793 289.3
[M+HCOO]- 967.30887 296.6
[M+CH3COO]- 981.32452 299.2
[M+Na-2H]- 943.28534 321.8
[M]+ 922.31012 307.6
[M]- 922.31122 307.6
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

patents stripe