CID 16074473

1-(8-{[(3s,4s)-1-acetyl-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
C29H39N5O2
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(=O)C
InChI
InChI=1S/C29H39N5O2/c1-19-30-28-18-31(20(2)35)12-11-29(28)34(19)26-13-24-9-10-25(14-26)33(24)16-23-15-32(21(3)36)17-27(23)22-7-5-4-6-8-22/h4-8,23-27H,9-18H2,1-3H3/t23-,24-,25+,26?,27-/m1/s1
InChIKey
XQYRNAIBEIWGIP-CMLBZCPWSA-N
Compound name
1-[1-[(1R,5S)-8-[[(3S,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.31036 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.31764 224.6
[M+Na]+ 512.29958 226.8
[M-H]- 488.30308 230.5
[M+NH4]+ 507.34418 232.2
[M+K]+ 528.27352 220.4
[M+H-H2O]+ 472.30762 213.4
[M+HCOO]- 534.30856 228.5
[M+CH3COO]- 548.32421 228.6
[M+Na-2H]- 510.28503 210.7
[M]+ 489.30981 219.5
[M]- 489.31091 219.5
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.