PubChemLite - Raloxifene (C28H27NO4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

Compound name

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

Related CIDs

2D Structure

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]+	474.17336	212.4
[M+Na]+	496.15530	227.1
[M+NH4]+	491.19990	220.0
[M+K]+	512.12924	218.2
[M-H]-	472.15880	219.9
[M+Na-2H]-	494.14075	221.1
[M]+	473.16553	217.2
[M]-	473.16663	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17336

212.4

[M+Na]+

496.15530

227.1

[M+NH4]+

491.19990

220.0

[M+K]+

512.12924

218.2

[M-H]-

472.15880

219.9

[M+Na-2H]-

494.14075

221.1

[M]+

473.16553

217.2

[M]-

473.16663

217.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Raloxifene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe