CID 16074471

1-(8-{[(3s,4s)-1-(cyclopropanoyl)-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
C31H41N5O2
SMILES
CC1=NC2=C(N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC=CC=C6)C(=O)C7CC7)CCN(C2)C(=O)C
InChI
InChI=1S/C31H41N5O2/c1-20-32-29-19-33(21(2)37)13-12-30(29)36(20)27-14-25-10-11-26(15-27)35(25)17-24-16-34(31(38)23-8-9-23)18-28(24)22-6-4-3-5-7-22/h3-7,23-28H,8-19H2,1-2H3/t24-,25-,26+,27?,28-/m1/s1
InChIKey
GATCTOTVDGYJGK-VLNFOUIWSA-N
Compound name
1-[1-[(1R,5S)-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-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

515.32605 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.33333 232.2
[M+Na]+ 538.31527 235.5
[M-H]- 514.31877 240.1
[M+NH4]+ 533.35987 234.0
[M+K]+ 554.28921 226.8
[M+H-H2O]+ 498.32331 222.2
[M+HCOO]- 560.32425 235.8
[M+CH3COO]- 574.33990 235.1
[M+Na-2H]- 536.30072 217.3
[M]+ 515.32550 228.5
[M]- 515.32660 228.5
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.