CID 5035

Raloxifene

Structural Information

Molecular Formula
C28H27NO4S
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

compound 2d structure
8
Annotation Hits

4259
References

114632
Patents

473.16608 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17336 212.4
[M+Na]+ 496.15530 217.7
[M-H]- 472.15880 221.7
[M+NH4]+ 491.19990 220.1
[M+K]+ 512.12924 210.5
[M+H-H2O]+ 456.16334 202.8
[M+HCOO]- 518.16428 223.1
[M+CH3COO]- 532.17993 219.4
[M+Na-2H]- 494.14075 209.4
[M]+ 473.16553 213.3
[M]- 473.16663 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.