CID 216385

Odiparcil

Structural Information

Molecular Formula
C15H16O6S
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O
InChI
InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
InChIKey
JRHNIQQUVJOPQC-AQNFWKISSA-N
Compound name
4-methyl-7-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

253
Patents

324.06677 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07405 169.0
[M+Na]+ 347.05599 181.3
[M+NH4]+ 342.10059 175.9
[M+K]+ 363.02993 174.9
[M-H]- 323.05949 172.6
[M+Na-2H]- 345.04144 172.4
[M]+ 324.06622 172.1
[M]- 324.06732 172.1
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