CID 16074482

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

Structural Information

Molecular Formula
C29H40FN5O
SMILES
CCN1CCC2=C(C1)N=C(N2C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)C(=O)C)C
InChI
InChI=1S/C29H40FN5O/c1-4-32-11-10-29-28(18-32)31-19(2)35(29)26-13-24-8-9-25(14-26)34(24)16-22-15-33(20(3)36)17-27(22)21-6-5-7-23(30)12-21/h5-7,12,22,24-27H,4,8-11,13-18H2,1-3H3/t22-,24-,25+,26?,27-/m1/s1
InChIKey
BBJSHVMRPNDNDS-ZGQMQNEOSA-N
Compound name
1-[(3S,4S)-3-[[(1R,5S)-3-(5-ethyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.3217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.32898 227.6
[M+Na]+ 516.31092 231.1
[M-H]- 492.31442 232.3
[M+NH4]+ 511.35552 235.5
[M+K]+ 532.28486 223.2
[M+H-H2O]+ 476.31896 215.2
[M+HCOO]- 538.31990 231.1
[M+CH3COO]- 552.33555 231.5
[M+Na-2H]- 514.29637 212.9
[M]+ 493.32115 222.0
[M]- 493.32225 222.0
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.