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
1
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]+ 404.22203 198.5
[M+Na]+ 426.20397 200.9
[M-H]- 402.20747 207.1
[M+NH4]+ 421.24857 208.4
[M+K]+ 442.17791 202.1
[M+H-H2O]+ 386.21201 190.9
[M+HCOO]- 448.21295 215.0
[M+CH3COO]- 462.22860 206.4
[M+Na-2H]- 424.18942 202.1
[M]+ 403.21420 198.1
[M]- 403.21530 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.