CID 46882308

Raloxifen

Structural Information

Molecular Formula

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

1
Annotation Hits: 1
References: 2389
Patents: 459.15042 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.15770	208.3
[M+Na]+	482.13964	214.0
[M-H]-	458.14314	217.8
[M+NH4]+	477.18424	216.6
[M+K]+	498.11358	207.1
[M+H-H2O]+	442.14768	198.9
[M+HCOO]-	504.14862	219.3
[M+CH3COO]-	518.16427	215.7
[M+Na-2H]-	480.12509	205.7
[M]+	459.14987	209.0
[M]-	459.15097	209.0

Literature stripe

Patent stripe