CID 154700010

Ns00117725

Structural Information

Molecular Formula
C14H18O7
SMILES
CCC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1
InChIKey
VCVXAAYLLIDUGA-ZAOAHOKWSA-N
Compound name
(2S,3S,4S,5R)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

298.10526 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.112536 164.9
[M+Na]+ 321.094478 170.6
[M-H]- 297.097984 167.2
[M+NH4]+ 316.139083 176.1
[M+K]+ 337.068418 169.4
[M+H-H2O]+ 281.102520 158.3
[M+HCOO]- 343.103461 178.5
[M+CH3COO]- 357.119111 195.4
[M+Na-2H]- 319.079926 164.9
[M]+ 298.10471142 164.0
[M]- 298.10580858 164.0
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.