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 200.6
[M+Na]+ 456.22576 207.1
[M-H]- 432.22926 197.2
[M+NH4]+ 451.27036 210.7
[M+K]+ 472.19970 193.1
[M+H-H2O]+ 416.23380 184.2
[M+HCOO]- 478.23474 198.9
[M+CH3COO]- 492.25039 203.6
[M+Na-2H]- 454.21121 201.3
[M]+ 433.23599 193.6
[M]- 433.23709 193.6
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.