CID 459638

(2-hydroxyethyl)-apocupreine, dihydrochloride

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCCO)O
InChI
InChI=1S/C21H26N2O3/c1-2-14-13-23-8-6-15(14)11-20(23)21(25)17-5-7-22-19-4-3-16(12-18(17)19)26-10-9-24/h2-5,7,12,14-15,20-21,24-25H,1,6,8-11,13H2
InChIKey
VXDADOZXXZMUGO-UHFFFAOYSA-N
Compound name
2-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]oxyethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 182.6
[M+Na]+ 377.18356 184.6
[M-H]- 353.18706 177.0
[M+NH4]+ 372.22816 196.1
[M+K]+ 393.15750 179.2
[M+H-H2O]+ 337.19160 173.5
[M+HCOO]- 399.19254 185.3
[M+CH3COO]- 413.20819 187.8
[M+Na-2H]- 375.16901 189.1
[M]+ 354.19379 183.1
[M]- 354.19489 183.1
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.