CID 5280656

Rosin x

Structural Information

Molecular Formula
C15H20O6
SMILES
C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1
InChIKey
KHPCPRHQVVSZAH-GUNCLKARSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

62
Patents

296.12598 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 167.3
[M+Na]+ 319.11520 172.2
[M-H]- 295.11870 169.0
[M+NH4]+ 314.15980 178.6
[M+K]+ 335.08914 169.4
[M+H-H2O]+ 279.12324 160.4
[M+HCOO]- 341.12418 181.4
[M+CH3COO]- 355.13983 192.9
[M+Na-2H]- 317.10065 168.4
[M]+ 296.12543 165.3
[M]- 296.12653 165.3
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