CID 101987375

(r)-10-hydroxywarfarin

Structural Information

Molecular Formula
C19H16O5
SMILES
CC(=O)C([C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)O
InChI
InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17?/m1/s1
InChIKey
BPZSPAZBZFZZBN-LDCVWXEPSA-N
Compound name
4-hydroxy-3-[(1R)-2-hydroxy-3-oxo-1-phenylbutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

15
Patents

324.09976 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 172.6
[M+Na]+ 347.08898 179.4
[M-H]- 323.09248 178.5
[M+NH4]+ 342.13358 184.5
[M+K]+ 363.06292 176.9
[M+H-H2O]+ 307.09702 164.7
[M+HCOO]- 369.09796 189.3
[M+CH3COO]- 383.11361 205.5
[M+Na-2H]- 345.07443 175.4
[M]+ 324.09921 174.2
[M]- 324.10031 174.2
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