CID 6440546

Globularicisin

Structural Information

Molecular Formula
C24H28O11
SMILES
C1=CC=C(C=C1)/C=C\C(=O)OC[C@@]23[C@@H]4[C@@H](C=COC4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O
InChI
InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(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
SCIGYBYAZUFDLA-FPIDCYPGSA-N
Compound name
[(1S,2S,4S,5S,6R)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (Z)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

154
Patents

492.16315 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.170426 200.8
[M+Na]+ 515.152368 206.1
[M-H]- 491.155874 207.6
[M+NH4]+ 510.196973 201.9
[M+K]+ 531.126308 206.0
[M+H-H2O]+ 475.160410 196.2
[M+HCOO]- 537.161351 204.6
[M+CH3COO]- 551.177001 231.9
[M+Na-2H]- 513.137816 201.3
[M]+ 492.16260142 207.2
[M]- 492.16369858 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

literature stripe

Patent stripe

No patent data available for this compound.