CID 154700040

Ns00117751

Structural Information

Molecular Formula
C16H22O7
SMILES
CCC(C)C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-3-8(2)9-4-6-10(7-5-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-8,11-14,16-19H,3H2,1-2H3,(H,20,21)/t8?,11-,12-,13+,14-,16?/m0/s1
InChIKey
WBBFDIVHFXZWBL-NECYTEFCSA-N
Compound name
(2S,3S,4S,5R)-6-(4-butan-2-ylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14385 174.2
[M+Na]+ 349.12579 182.9
[M+NH4]+ 344.17039 178.1
[M+K]+ 365.09973 181.2
[M-H]- 325.12929 174.9
[M+Na-2H]- 347.11124 174.7
[M]+ 326.13602 175.1
[M]- 326.13712 175.1
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.