CID 16074477

1-(8-{[(3s,4s)-1-butyryl-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
CCCC(=O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3[C@@H]4CC[C@H]3CC(C4)N5C(=NC6=C5CCN(C6)C(=O)C)C
InChI
InChI=1S/C31H42FN5O2/c1-4-6-31(39)35-16-23(28(18-35)22-7-5-8-24(32)13-22)17-36-25-9-10-26(36)15-27(14-25)37-20(2)33-29-19-34(21(3)38)12-11-30(29)37/h5,7-8,13,23,25-28H,4,6,9-12,14-19H2,1-3H3/t23-,25-,26+,27?,28-/m1/s1
InChIKey
YVTPMXUCSHZGIB-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]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.3323 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.33958 236.8
[M+Na]+ 558.32152 238.9
[M-H]- 534.32502 241.3
[M+NH4]+ 553.36612 242.7
[M+K]+ 574.29546 231.6
[M+H-H2O]+ 518.32956 224.8
[M+HCOO]- 580.33050 238.9
[M+CH3COO]- 594.34615 239.6
[M+Na-2H]- 556.30697 220.7
[M]+ 535.33175 231.8
[M]- 535.33285 231.8
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.