CID 131770047

Endoxifen sulfate

Structural Information

Molecular Formula
C25H27NO5S
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCNC)\C2=CC=C(C=C2)OS(=O)(=O)O)/C3=CC=CC=C3
InChI
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+
InChIKey
DHSITAIKYQFMGG-OCOZRVBESA-N
Compound name
[4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

453.16098 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16826 208.3
[M+Na]+ 476.15020 211.4
[M-H]- 452.15370 215.5
[M+NH4]+ 471.19480 215.3
[M+K]+ 492.12414 206.1
[M+H-H2O]+ 436.15824 198.3
[M+HCOO]- 498.15918 222.5
[M+CH3COO]- 512.17483 228.9
[M+Na-2H]- 474.13565 208.8
[M]+ 453.16043 211.8
[M]- 453.16153 211.8
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

No patent data available for this compound.