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]+ 327.14385 174.0
[M+Na]+ 349.12579 178.7
[M-H]- 325.12929 175.8
[M+NH4]+ 344.17039 184.0
[M+K]+ 365.09973 177.1
[M+H-H2O]+ 309.13383 166.9
[M+HCOO]- 371.13477 186.8
[M+CH3COO]- 385.15042 201.4
[M+Na-2H]- 347.11124 172.9
[M]+ 326.13602 173.7
[M]- 326.13712 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.