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]+ 454.168256 208.3
[M+Na]+ 476.150198 211.4
[M-H]- 452.153704 215.5
[M+NH4]+ 471.194803 215.3
[M+K]+ 492.124138 206.1
[M+H-H2O]+ 436.158240 198.3
[M+HCOO]- 498.159181 222.5
[M+CH3COO]- 512.174831 228.9
[M+Na-2H]- 474.135646 208.8
[M]+ 453.16043142 211.8
[M]- 453.16152858 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.