CID 154699609

Ns00117365

Structural Information

Molecular Formula
C16H22O7
SMILES
CCCCC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-2-3-4-9-5-7-10(8-6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5-8,11-14,16-19H,2-4H2,1H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
GERIAFADWKOZEM-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-6-(4-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.13657 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.143846 174.0
[M+Na]+ 349.125788 178.7
[M-H]- 325.129294 175.8
[M+NH4]+ 344.170393 184.0
[M+K]+ 365.099728 177.1
[M+H-H2O]+ 309.133830 166.9
[M+HCOO]- 371.134771 186.8
[M+CH3COO]- 385.150421 201.4
[M+Na-2H]- 347.111236 172.9
[M]+ 326.13602142 173.7
[M]- 326.13711858 173.7
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.