CID 3001477

Spicataside

Structural Information

Molecular Formula
C36H30O15
SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C36H30O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,29-30,32-34,36-41,43-44,46-47H,13H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1
InChIKey
KJCNUIUQRDNXFM-YWYCBELZSA-N
Compound name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

702.15845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.16573 252.2
[M+Na]+ 725.14767 259.2
[M-H]- 701.15117 250.5
[M+NH4]+ 720.19227 255.5
[M+K]+ 741.12161 252.8
[M+H-H2O]+ 685.15571 244.1
[M+HCOO]- 747.15665 257.0
[M+CH3COO]- 761.17230 260.6
[M+Na-2H]- 723.13312 275.5
[M]+ 702.15790 272.1
[M]- 702.15900 272.1
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

patents stripe