CID 196889

Iliparcil

Structural Information

Molecular Formula
C16H18O6S
SMILES
CCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O
InChI
InChI=1S/C16H18O6S/c1-2-8-5-13(18)22-12-6-9(3-4-10(8)12)21-16-15(20)14(19)11(17)7-23-16/h3-6,11,14-17,19-20H,2,7H2,1H3/t11-,14+,15-,16-/m1/s1
InChIKey
AJPYMAXBUCUFLQ-MSQAHXEGSA-N
Compound name
4-ethyl-7-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

338.0824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08968 172.2
[M+Na]+ 361.07162 179.6
[M-H]- 337.07512 176.7
[M+NH4]+ 356.11622 184.3
[M+K]+ 377.04556 176.4
[M+H-H2O]+ 321.07966 165.5
[M+HCOO]- 383.08060 182.2
[M+CH3COO]- 397.09625 203.3
[M+Na-2H]- 359.05707 173.4
[M]+ 338.08185 174.5
[M]- 338.08295 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.