CID 68721

Doxaminol

Structural Information

Molecular Formula
C26H29NO3
SMILES
CN(CCC1C2=CC=CC=C2COC3=CC=CC=C13)CC(COC4=CC=CC=C4)O
InChI
InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3
InChIKey
SZQLTQPHXXXMNC-UHFFFAOYSA-N
Compound name
1-[2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)ethyl-methylamino]-3-phenoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

64
Patents

403.21475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.222026 198.5
[M+Na]+ 426.203968 200.9
[M-H]- 402.207474 207.1
[M+NH4]+ 421.248573 208.4
[M+K]+ 442.177908 202.1
[M+H-H2O]+ 386.212010 190.9
[M+HCOO]- 448.212951 215.0
[M+CH3COO]- 462.228601 206.4
[M+Na-2H]- 424.189416 202.1
[M]+ 403.21420142 198.1
[M]- 403.21529858 198.1
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