CID 511903

Schembl29193275

Structural Information

Molecular Formula
C15H22O6
SMILES
CC(C)C1=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/c1-8(2)9-3-5-10(6-4-9)20-15-14(19)13(18)12(17)11(7-16)21-15/h3-6,8,11-19H,7H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey
FUSVKAZMBAHBBC-UXXRCYHCSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

298.14163 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14891 168.5
[M+Na]+ 321.13085 173.7
[M-H]- 297.13435 170.6
[M+NH4]+ 316.17545 179.9
[M+K]+ 337.10479 172.1
[M+H-H2O]+ 281.13889 161.9
[M+HCOO]- 343.13983 181.3
[M+CH3COO]- 357.15548 196.7
[M+Na-2H]- 319.11630 167.7
[M]+ 298.14108 167.1
[M]- 298.14218 167.1
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

patents stripe