CID 16074470

1-[(3s,4s)-3-[[(1s,5r)-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-phenyl-pyrrolidin-1-yl]propan-1-one

Structural Information

Molecular Formula
C30H41N5O2
SMILES
CCC(=O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3[C@@H]4CC[C@H]3CC(C4)N5C(=NC6=C5CCN(C6)C(=O)C)C
InChI
InChI=1S/C30H41N5O2/c1-4-30(37)33-16-23(27(18-33)22-8-6-5-7-9-22)17-34-24-10-11-25(34)15-26(14-24)35-20(2)31-28-19-32(21(3)36)13-12-29(28)35/h5-9,23-27H,4,10-19H2,1-3H3/t23-,24-,25+,26?,27-/m1/s1
InChIKey
UULLOWYZGCWAOT-CMLBZCPWSA-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-phenylpyrrolidin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.32602 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.33330 228.6
[M+Na]+ 526.31524 230.3
[M-H]- 502.31874 234.3
[M+NH4]+ 521.35984 235.6
[M+K]+ 542.28918 223.7
[M+H-H2O]+ 486.32328 217.2
[M+HCOO]- 548.32422 232.2
[M+CH3COO]- 562.33987 232.2
[M+Na-2H]- 524.30069 214.2
[M]+ 503.32547 223.8
[M]- 503.32657 223.8
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.