CID 16074472

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

Structural Information

Molecular Formula
C31H43N5O2
SMILES
CCCC(=O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3[C@@H]4CC[C@H]3CC(C4)N5C(=NC6=C5CCN(C6)C(=O)C)C
InChI
InChI=1S/C31H43N5O2/c1-4-8-31(38)34-17-24(28(19-34)23-9-6-5-7-10-23)18-35-25-11-12-26(35)16-27(15-25)36-21(2)32-29-20-33(22(3)37)14-13-30(29)36/h5-7,9-10,24-28H,4,8,11-20H2,1-3H3/t24-,25-,26+,27?,28-/m1/s1
InChIKey
NPJPNCAYXGLERD-VLNFOUIWSA-N
Compound name
1-[(3S,4S)-3-[[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.3417 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.34898 232.6
[M+Na]+ 540.33092 233.8
[M-H]- 516.33442 238.1
[M+NH4]+ 535.37552 238.9
[M+K]+ 556.30486 227.0
[M+H-H2O]+ 500.33896 221.0
[M+HCOO]- 562.33990 235.8
[M+CH3COO]- 576.35555 235.7
[M+Na-2H]- 538.31637 217.7
[M]+ 517.34115 228.0
[M]- 517.34225 228.0
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.