CID 6440892

Picroside i

Structural Information

Molecular Formula
C24H28O11
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O
InChI
InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
XZGPUOQGERGURE-LUVHZPKESA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

170
Patents

492.16315 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17043 200.8
[M+Na]+ 515.15237 206.1
[M-H]- 491.15587 207.6
[M+NH4]+ 510.19697 201.9
[M+K]+ 531.12631 206.0
[M+H-H2O]+ 475.16041 196.2
[M+HCOO]- 537.16135 204.6
[M+CH3COO]- 551.17700 231.9
[M+Na-2H]- 513.13782 201.3
[M]+ 492.16260 207.2
[M]- 492.16370 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.