CID 511902

Schembl8471395

Structural Information

Molecular Formula
C15H22O6
SMILES
CCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H22O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h4-7,11-19H,2-3,8H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey
AAMHBONTDOHMLX-UXXRCYHCSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

298.14163 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14891 168.4
[M+Na]+ 321.13085 173.9
[M-H]- 297.13435 170.4
[M+NH4]+ 316.17545 179.9
[M+K]+ 337.10479 171.7
[M+H-H2O]+ 281.13889 161.7
[M+HCOO]- 343.13983 182.3
[M+CH3COO]- 357.15548 195.6
[M+Na-2H]- 319.11630 168.8
[M]+ 298.14108 167.7
[M]- 298.14218 167.7
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

patents stripe