CID 54732122

(r)-7-hydroxywarfarin

Structural Information

Molecular Formula
C19H16O5
SMILES
CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m1/s1
InChIKey
SKFYEJMLNMTTJA-OAHLLOKOSA-N
Compound name
4,7-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

88
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 180.9
[M-H]- 323.09248 179.1
[M+NH4]+ 342.13358 185.1
[M+K]+ 363.06292 177.9
[M+H-H2O]+ 307.09702 165.0
[M+HCOO]- 369.09796 190.5
[M+CH3COO]- 383.11361 205.8
[M+Na-2H]- 345.07443 176.1
[M]+ 324.09921 175.4
[M]- 324.10031 175.4
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.