CID 3034011

Idoxifene

Structural Information

Molecular Formula
C28H30INO
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
InChI
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
InChIKey
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Compound name
1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

62
References

23487
Patents

523.1372 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.14448 220.8
[M+Na]+ 546.12642 226.8
[M+NH4]+ 541.17102 224.3
[M+K]+ 562.10036 221.3
[M-H]- 522.12992 222.1
[M+Na-2H]- 544.11187 217.3
[M]+ 523.13665 221.1
[M]- 523.13775 221.1
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