CID 54040250

Ns00116870

Structural Information

Molecular Formula
C14H18O7
SMILES
CC(C1=CC=CC=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7?,9-,10-,11+,12-,14?/m0/s1
InChIKey
LLURZZQATGMQGS-NLNZTVMASA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.10526 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11254 164.9
[M+Na]+ 321.09448 169.3
[M-H]- 297.09798 166.7
[M+NH4]+ 316.13908 175.7
[M+K]+ 337.06842 168.7
[M+H-H2O]+ 281.10252 158.2
[M+HCOO]- 343.10346 177.4
[M+CH3COO]- 357.11911 195.1
[M+Na-2H]- 319.07993 164.3
[M]+ 298.10471 162.9
[M]- 298.10581 162.9
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

No patent data available for this compound.