CID 179337

Arzoxifene

Structural Information

Molecular Formula
C28H29NO4S
SMILES
COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5
InChI
InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
InChIKey
MCGDSOGUHLTADD-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

116
References

8182
Patents

475.18173 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18901 213.9
[M+Na]+ 498.17095 219.8
[M-H]- 474.17445 224.4
[M+NH4]+ 493.21555 222.4
[M+K]+ 514.14489 213.3
[M+H-H2O]+ 458.17899 203.5
[M+HCOO]- 520.17993 226.9
[M+CH3COO]- 534.19558 221.6
[M+Na-2H]- 496.15640 211.9
[M]+ 475.18118 217.6
[M]- 475.18228 217.6
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