CID 156018436

Estrogen receptor |a antagonist 2

Structural Information

Molecular Formula
C23H26N2O6
SMILES
COC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)OCCN4CCOCC4)C=CC(=C2)O)N
InChI
InChI=1S/C23H26N2O6/c1-28-23(27)21-20(18-7-4-16(26)14-19(18)31-22(21)24)15-2-5-17(6-3-15)30-13-10-25-8-11-29-12-9-25/h2-7,14,20,26H,8-13,24H2,1H3
InChIKey
LGKRRXWJWOLXAM-UHFFFAOYSA-N
Compound name
methyl 2-amino-7-hydroxy-4-[4-(2-morpholin-4-ylethoxy)phenyl]-4H-chromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42736
References

0
Patents

426.17908 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18636 203.6
[M+Na]+ 449.16830 207.3
[M-H]- 425.17180 211.3
[M+NH4]+ 444.21290 208.3
[M+K]+ 465.14224 206.0
[M+H-H2O]+ 409.17634 192.2
[M+HCOO]- 471.17728 215.8
[M+CH3COO]- 485.19293 228.4
[M+Na-2H]- 447.15375 204.2
[M]+ 426.17853 203.4
[M]- 426.17963 203.4
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.