CID 511890

Schembl6812130

Structural Information

Molecular Formula
C12H16O5
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)O)O
InChI
InChI=1S/C12H16O5/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7-,9-,10+,11-,12+/m1/s1
InChIKey
REPZTFJHHCCRRS-URYVQPGZSA-N
Compound name
(2R,3S,4S,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

240.09978 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 151.7
[M+Na]+ 263.08900 158.2
[M-H]- 239.09250 155.3
[M+NH4]+ 258.13360 166.1
[M+K]+ 279.06294 156.8
[M+H-H2O]+ 223.09704 145.4
[M+HCOO]- 285.09798 168.0
[M+CH3COO]- 299.11363 185.1
[M+Na-2H]- 261.07445 154.7
[M]+ 240.09923 149.8
[M]- 240.10033 149.8
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