CID 92792

Cupreine

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](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/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18-,19+/m0/s1
InChIKey
VJFMSYZSFUWQPZ-BIPCEHGGSA-N
Compound name
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

275
Patents

310.16812 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 171.3
[M+Na]+ 333.15734 174.5
[M-H]- 309.16084 166.3
[M+NH4]+ 328.20194 186.8
[M+K]+ 349.13128 168.7
[M+H-H2O]+ 293.16538 162.7
[M+HCOO]- 355.16632 174.7
[M+CH3COO]- 369.18197 177.6
[M+Na-2H]- 331.14279 178.6
[M]+ 310.16757 169.8
[M]- 310.16867 169.8
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.