CID 5812716

Apocupreine, dihydrochloride

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C/C=C\1/CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O
InChI
InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2-
InChIKey
VBKQRUUVDAWDIP-OIXVIMQBSA-N
Compound name
4-[[(5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 171.5
[M+Na]+ 333.15734 174.8
[M-H]- 309.16084 166.5
[M+NH4]+ 328.20194 187.1
[M+K]+ 349.13128 169.0
[M+H-H2O]+ 293.16538 163.0
[M+HCOO]- 355.16632 174.9
[M+CH3COO]- 369.18197 177.9
[M+Na-2H]- 331.14279 178.8
[M]+ 310.16757 170.0
[M]- 310.16867 170.0
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.