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
2
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 173.8
[M+Na]+ 349.12579 178.3
[M-H]- 325.12929 175.7
[M+NH4]+ 344.17039 183.8
[M+K]+ 365.09973 177.3
[M+H-H2O]+ 309.13383 167.0
[M+HCOO]- 371.13477 185.6
[M+CH3COO]- 385.15042 202.4
[M+Na-2H]- 347.11124 171.5
[M]+ 326.13602 172.9
[M]- 326.13712 172.9
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.