CID 10386463

3,4-dihydroxytamoxifen

Structural Information

Molecular Formula
C26H29NO3
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=C(C=C2)O)O)/C3=CC=CC=C3
InChI
InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+
InChIKey
XFIRLPDGPAOZML-WNAAXNPUSA-N
Compound name
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

403.21475 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.222026 201.4
[M+Na]+ 426.203968 204.3
[M-H]- 402.207474 208.9
[M+NH4]+ 421.248573 210.4
[M+K]+ 442.177908 199.6
[M+H-H2O]+ 386.212010 191.2
[M+HCOO]- 448.212951 220.1
[M+CH3COO]- 462.228601 227.1
[M+Na-2H]- 424.189416 199.7
[M]+ 403.21420142 202.0
[M]- 403.21529858 202.0
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