CID 16074476

Methyl 1-[(1s,5r)-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]pyridine-5-carboxylate

Structural Information

Molecular Formula
C29H38FN5O3
SMILES
CC1=NC2=C(N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)C(=O)C)CCN(C2)C(=O)OC
InChI
InChI=1S/C29H38FN5O3/c1-18-31-27-17-32(29(37)38-3)10-9-28(27)35(18)25-12-23-7-8-24(13-25)34(23)15-21-14-33(19(2)36)16-26(21)20-5-4-6-22(30)11-20/h4-6,11,21,23-26H,7-10,12-17H2,1-3H3/t21-,23-,24+,25?,26-/m1/s1
InChIKey
VUYJDFJYAQYACO-ZLSJGJFASA-N
Compound name
methyl 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]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.2959 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.30318 230.7
[M+Na]+ 546.28512 233.6
[M-H]- 522.28862 235.8
[M+NH4]+ 541.32972 237.1
[M+K]+ 562.25906 227.4
[M+H-H2O]+ 506.29316 219.2
[M+HCOO]- 568.29410 233.7
[M+CH3COO]- 582.30975 234.3
[M+Na-2H]- 544.27057 216.0
[M]+ 523.29535 226.5
[M]- 523.29645 226.5
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.