CID 16074469

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

Structural Information

Molecular Formula
C30H40FN5O2
SMILES
CCC(=O)N1CCC2=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/C30H40FN5O2/c1-4-30(38)33-11-10-29-28(18-33)32-19(2)36(29)26-13-24-8-9-25(14-26)35(24)16-22-15-34(20(3)37)17-27(22)21-6-5-7-23(31)12-21/h5-7,12,22,24-27H,4,8-11,13-18H2,1-3H3/t22-,24-,25+,26?,27-/m1/s1
InChIKey
LWVADNCYIQXISI-ZGQMQNEOSA-N
Compound name
1-[1-[(1R,5S)-8-[[(3S,4S)-1-acetyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.3166 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.32388 232.8
[M+Na]+ 544.30582 235.4
[M-H]- 520.30932 237.5
[M+NH4]+ 539.35042 239.3
[M+K]+ 560.27976 228.3
[M+H-H2O]+ 504.31386 220.9
[M+HCOO]- 566.31480 235.3
[M+CH3COO]- 580.33045 236.0
[M+Na-2H]- 542.29127 217.2
[M]+ 521.31605 227.5
[M]- 521.31715 227.5
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.