CID 46882308

Raloxifen

Structural Information

Molecular Formula
C27H25NO4S
SMILES
C1CCN(CC1)COC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H25NO4S/c29-20-8-4-19(5-9-20)27-25(23-13-10-21(30)16-24(23)33-27)26(31)18-6-11-22(12-7-18)32-17-28-14-2-1-3-15-28/h4-13,16,29-30H,1-3,14-15,17H2
InChIKey
AUYLVPGDOVEOML-UHFFFAOYSA-N
Compound name
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(piperidin-1-ylmethoxy)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2304
Patents

459.15042 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 208.1
[M+Na]+ 482.13964 223.0
[M+NH4]+ 477.18424 215.8
[M+K]+ 498.11358 214.3
[M-H]- 458.14314 215.6
[M+Na-2H]- 480.12509 217.1
[M]+ 459.14987 212.9
[M]- 459.15097 212.9
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