CID 5282068

Shisonin

Structural Information

Molecular Formula
C36H37O18
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
InChIKey
YPXWWSJGANMFFQ-AQAMAIGXSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

243
Patents

757.198 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.20528 257.8
[M+Na]+ 780.18722 264.4
[M-H]- 756.19072 255.5
[M+NH4]+ 775.23182 261.4
[M+K]+ 796.16116 258.7
[M+H-H2O]+ 740.19526 250.8
[M+HCOO]- 802.19620 262.7
[M+CH3COO]- 816.21185 266.1
[M+Na-2H]- 778.17267 284.2
[M]+ 757.19745 284.2
[M]- 757.19855 284.2
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