CID 60208818

Mulberroside f

Structural Information

Molecular Formula
C26H30O14
SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=C2)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C26H30O14/c27-8-17-19(30)21(32)23(34)25(39-17)36-13-2-1-10-5-15(38-16(10)7-13)11-3-12(29)6-14(4-11)37-26-24(35)22(33)20(31)18(9-28)40-26/h1-7,17-35H,8-9H2/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKey
YPMOTUXWPXDQDJ-PCIRLDFKSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-benzofuran-6-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

14
Patents

566.1636 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17088 232.9
[M+Na]+ 589.15282 237.1
[M-H]- 565.15632 229.2
[M+NH4]+ 584.19742 234.6
[M+K]+ 605.12676 237.9
[M+H-H2O]+ 549.16086 224.4
[M+HCOO]- 611.16180 236.5
[M+CH3COO]- 625.17745 240.6
[M+Na-2H]- 587.13827 251.5
[M]+ 566.16305 241.3
[M]- 566.16415 241.3
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