CID 5318837

Epimedin k

Structural Information

Molecular Formula
C45H56O23
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)OC(=O)C)OC(=O)C
InChI
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1
InChIKey
AHIXHBMUHIBLGS-ODUQWYRWSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-acetyloxy-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-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

964.3212 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.32848 302.1
[M+Na]+ 987.31042 303.7
[M-H]- 963.31392 303.5
[M+NH4]+ 982.35502 304.1
[M+K]+ 1003.2844 296.1
[M+H-H2O]+ 947.31846 297.0
[M+HCOO]- 1009.3194 304.6
[M+CH3COO]- 1023.3351 307.0
[M+Na-2H]- 985.29587 330.2
[M]+ 964.32065 316.8
[M]- 964.32175 316.8
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