CID 3033895

Tamoxifen n-oxide

Structural Information

Molecular Formula
C26H29NO2
SMILES
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[O-])/C3=CC=CC=C3
InChI
InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-
InChIKey
YAASNACECBQAFW-QPLCGJKRSA-N
Compound name
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

95
Patents

387.21982 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.22710 197.0
[M+Na]+ 410.20904 198.6
[M-H]- 386.21254 204.9
[M+NH4]+ 405.25364 206.7
[M+K]+ 426.18298 188.5
[M+H-H2O]+ 370.21708 191.3
[M+HCOO]- 432.21802 216.5
[M+CH3COO]- 446.23367 217.0
[M+Na-2H]- 408.19449 200.8
[M]+ 387.21927 194.8
[M]- 387.22037 194.8
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

patents stripe