CID 45360089

Tn12032

Structural Information

Molecular Formula
C23H30O13
SMILES
CC(=O)O[C@@H]1[C@H](O[C@@]([C@H]1O)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)CO
InChI
InChI=1S/C23H30O13/c1-12(26)33-20-14(9-24)35-23(11-25,21(20)31)36-22-19(30)18(29)17(28)15(34-22)10-32-16(27)8-7-13-5-3-2-4-6-13/h2-8,14-15,17-22,24-25,28-31H,9-11H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22-,23+/m1/s1
InChIKey
JNKDXWGGWNLKOD-BLFJEXFJSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

514.16864 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.175916 211.4
[M+Na]+ 537.157858 212.3
[M-H]- 513.161364 213.9
[M+NH4]+ 532.202463 213.9
[M+K]+ 553.131798 214.3
[M+H-H2O]+ 497.165900 205.3
[M+HCOO]- 559.166841 217.2
[M+CH3COO]- 573.182491 231.6
[M+Na-2H]- 535.143306 207.0
[M]+ 514.16809142 214.2
[M]- 514.16918858 214.2
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.