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
2
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]+ 299.112536 164.9
[M+Na]+ 321.094478 169.3
[M-H]- 297.097984 166.7
[M+NH4]+ 316.139083 175.7
[M+K]+ 337.068418 168.7
[M+H-H2O]+ 281.102520 158.2
[M+HCOO]- 343.103461 177.4
[M+CH3COO]- 357.119111 195.1
[M+Na-2H]- 319.079926 164.3
[M]+ 298.10471142 162.9
[M]- 298.10580858 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.