CID 5280653

40004-96-4

Structural Information

Molecular Formula
C15H18O7
SMILES
C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
InChIKey
CJGRGYBLAHPYOM-HOLMNUNMSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

16
Patents

310.10526 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11254 168.8
[M+Na]+ 333.09448 173.6
[M-H]- 309.09798 170.5
[M+NH4]+ 328.13908 179.3
[M+K]+ 349.06842 171.4
[M+H-H2O]+ 293.10252 161.9
[M+HCOO]- 355.10346 182.3
[M+CH3COO]- 369.11911 195.0
[M+Na-2H]- 331.07993 168.9
[M]+ 310.10471 166.9
[M]- 310.10581 166.9
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