CID 10327790

Epimedoside

Structural Information

Molecular Formula
C37H44O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)OC(=O)C
InChI
InChI=1S/C37H44O17/c1-15(2)7-12-21-22(40)13-23(41)25-27(43)34(32(52-33(21)25)19-8-10-20(47-6)11-9-19)53-37-30(46)35(31(16(3)49-37)50-18(5)39)54-36-29(45)28(44)26(42)24(51-36)14-48-17(4)38/h7-11,13,16,24,26,28-31,35-37,40-42,44-46H,12,14H2,1-6H3/t16-,24+,26+,28-,29+,30+,31-,35-,36-,37-/m0/s1
InChIKey
ZRGOVKQDBSFQIU-RDYCXQFPSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

760.2579 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.26518 267.6
[M+Na]+ 783.24712 270.8
[M-H]- 759.25062 267.0
[M+NH4]+ 778.29172 269.6
[M+K]+ 799.22106 262.5
[M+H-H2O]+ 743.25516 259.2
[M+HCOO]- 805.25610 270.9
[M+CH3COO]- 819.27175 274.2
[M+Na-2H]- 781.23257 293.0
[M]+ 760.25735 283.0
[M]- 760.25845 283.0
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

patents stripe