CID 9954033

Fispemifene

Structural Information

Molecular Formula
C26H27ClO3
SMILES
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCOCCO)/CCCl
InChI
InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-
InChIKey
NKZTZAQIKKGTDB-QPLCGJKRSA-N
Compound name
2-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

633
Patents

422.1649 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.17218 204.0
[M+Na]+ 445.15412 207.3
[M-H]- 421.15762 210.5
[M+NH4]+ 440.19872 213.0
[M+K]+ 461.12806 199.8
[M+H-H2O]+ 405.16216 194.1
[M+HCOO]- 467.16310 218.2
[M+CH3COO]- 481.17875 222.0
[M+Na-2H]- 443.13957 203.9
[M]+ 422.16435 207.5
[M]- 422.16545 207.5
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