CID 54723704

S,r-warfarin alcohol

Structural Information

Molecular Formula
C19H18O4
SMILES
C[C@H](C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)O
InChI
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
InChIKey
ZUJMMGHIYSAEOU-DOMZBBRYSA-N
Compound name
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

310.1205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 171.2
[M+Na]+ 333.10972 178.3
[M-H]- 309.11322 177.0
[M+NH4]+ 328.15432 184.0
[M+K]+ 349.08366 175.0
[M+H-H2O]+ 293.11776 163.4
[M+HCOO]- 355.11870 188.6
[M+CH3COO]- 369.13435 202.9
[M+Na-2H]- 331.09517 175.1
[M]+ 310.11995 172.6
[M]- 310.12105 172.6
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