CID 54731323

(s)-6-hydroxywarfarin

Structural Information

Molecular Formula
C19H16O5
SMILES
CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=C(C=CC(=C3)O)OC2=O)O
InChI
InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1
InChIKey
IQWPEJBUOJQPDE-AWEZNQCLSA-N
Compound name
4,6-dihydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

23
Patents

324.09976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 172.8
[M+Na]+ 347.08898 187.5
[M+NH4]+ 342.13358 179.5
[M+K]+ 363.06292 181.8
[M-H]- 323.09248 177.2
[M+Na-2H]- 345.07443 179.0
[M]+ 324.09921 176.2
[M]- 324.10031 176.2
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