CID 442789

Furcatin

Structural Information

Molecular Formula
C20H28O10
SMILES
C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
InChI
InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1
InChIKey
HLTAEJNADMCLOV-LTRJMQNCSA-N
Compound name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

25
Patents

428.16824 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17552 197.2
[M+Na]+ 451.15746 203.2
[M+NH4]+ 446.20206 200.3
[M+K]+ 467.13140 202.8
[M-H]- 427.16096 198.6
[M+Na-2H]- 449.14291 196.3
[M]+ 428.16769 197.9
[M]- 428.16879 197.9
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