CID 16074495

(3s,4s)-3-({(1s,5r)-3-[2,5-dimethyl-(4,5,6,7-tetrahydroimidazo[4,5-c]pyridinyl)]-8-azabicyclo[3.2.1]oct-8-yl}methyl)-1-acetyl-4-phenylpyrrolidine

Structural Information

Molecular Formula
C28H39N5O
SMILES
CC1=NC2=C(N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC=CC=C6)C(=O)C)CCN(C2)C
InChI
InChI=1S/C28H39N5O/c1-19-29-27-18-30(3)12-11-28(27)33(19)25-13-23-9-10-24(14-25)32(23)16-22-15-31(20(2)34)17-26(22)21-7-5-4-6-8-21/h4-8,22-26H,9-18H2,1-3H3/t22-,23-,24+,25?,26-/m1/s1
InChIKey
VNAKLNMGRDZOOB-SHYRQKFKSA-N
Compound name
1-[(3S,4S)-3-[[(1R,5S)-3-(2,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.31546 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.32274 219.3
[M+Na]+ 484.30468 222.3
[M-H]- 460.30818 225.1
[M+NH4]+ 479.34928 228.2
[M+K]+ 500.27862 215.2
[M+H-H2O]+ 444.31272 207.6
[M+HCOO]- 506.31366 224.2
[M+CH3COO]- 520.32931 223.9
[M+Na-2H]- 482.29013 206.3
[M]+ 461.31491 213.8
[M]- 461.31601 213.8
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.