CID 16074478

1-(8-{[(3s,4s)-1-(2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidin-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
C31H42FN5O2
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(C)C)CCN(C2)C(=O)C
InChI
InChI=1S/C31H42FN5O2/c1-19(2)31(39)35-15-23(28(17-35)22-6-5-7-24(32)12-22)16-36-25-8-9-26(36)14-27(13-25)37-20(3)33-29-18-34(21(4)38)11-10-30(29)37/h5-7,12,19,23,25-28H,8-11,13-18H2,1-4H3/t23-,25-,26+,27?,28-/m1/s1
InChIKey
YJCVGFXNHVFETN-MSPRPQSXSA-N
Compound name
1-[(3S,4S)-3-[[(1R,5S)-3-(5-acetyl-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]-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.3323 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.33958 235.9
[M+Na]+ 558.32152 237.8
[M-H]- 534.32502 240.7
[M+NH4]+ 553.36612 241.8
[M+K]+ 574.29546 231.0
[M+H-H2O]+ 518.32956 224.5
[M+HCOO]- 580.33050 237.2
[M+CH3COO]- 594.34615 238.7
[M+Na-2H]- 556.30697 219.1
[M]+ 535.33175 230.5
[M]- 535.33285 230.5
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.