CID 56947067

E 5700

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CO[C@@H]1CN(C[C@@H]1O)C2=NC(=C(C=C2)C#C[C@@]3(CN4CCC3CC4)O)CC5=CC=CC=C5
InChI
InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m0/s1
InChIKey
NDEOTZXSBKCQLS-GSLIJJQTSA-N
Compound name
(3S)-3-[2-[2-benzyl-6-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

433.23654 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24382 210.6
[M+Na]+ 456.22576 221.4
[M+NH4]+ 451.27036 216.0
[M+K]+ 472.19970 209.8
[M-H]- 432.22926 204.0
[M+Na-2H]- 454.21121 207.6
[M]+ 433.23599 209.5
[M]- 433.23709 209.5
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

No patent data available for this compound.