CID 16074493

(4,4-difluoro-1-piperidyl)-[(3s,4s)-3-[[(1s,5r)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenyl-pyrrolidin-1-yl]methanone

Structural Information

Molecular Formula
C30H42F2N6O
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)N6CCC(CC6)(F)F)C(C)C
InChI
InChI=1S/C30H42F2N6O/c1-20(2)28-34-33-21(3)38(28)26-15-24-9-10-25(16-26)37(24)18-23-17-36(19-27(23)22-7-5-4-6-8-22)29(39)35-13-11-30(31,32)12-14-35/h4-8,20,23-27H,9-19H2,1-3H3/t23-,24-,25+,26?,27-/m1/s1
InChIKey
BLFOGXDDDAZUHP-CMLBZCPWSA-N
Compound name
(4,4-difluoropiperidin-1-yl)-[(3S,4S)-3-[[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.3388 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.34608 232.9
[M+Na]+ 563.32802 235.1
[M-H]- 539.33152 237.2
[M+NH4]+ 558.37262 237.9
[M+K]+ 579.30196 227.7
[M+H-H2O]+ 523.33606 218.1
[M+HCOO]- 585.33700 233.4
[M+CH3COO]- 599.35265 235.2
[M+Na-2H]- 561.31347 216.9
[M]+ 540.33825 224.2
[M]- 540.33935 224.2
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.