CID 16074488

(3s,4s)-3-({(1s,5r)-3-[3-methyl-5-(methylethyl)(1,2,4-triazol-4-yl)]-8-azabicyclo[3.2.1]oct-8-yl}methyl)-4-phenylpyrrolidinyl 4,4-difluorocyclohexyl ketone

Structural Information

Molecular Formula
C31H43F2N5O
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CCC(CC6)(F)F)C(C)C
InChI
InChI=1S/C31H43F2N5O/c1-20(2)29-35-34-21(3)38(29)27-15-25-9-10-26(16-27)37(25)18-24-17-36(19-28(24)22-7-5-4-6-8-22)30(39)23-11-13-31(32,33)14-12-23/h4-8,20,23-28H,9-19H2,1-3H3/t24-,25-,26+,27?,28-/m1/s1
InChIKey
IXDRKUVPTMIKAB-VLNFOUIWSA-N
Compound name
(4,4-difluorocyclohexyl)-[(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

539.34357 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.35085 233.5
[M+Na]+ 562.33279 235.2
[M-H]- 538.33629 238.8
[M+NH4]+ 557.37739 239.8
[M+K]+ 578.30673 227.8
[M+H-H2O]+ 522.34083 219.3
[M+HCOO]- 584.34177 234.9
[M+CH3COO]- 598.35742 236.1
[M+Na-2H]- 560.31824 217.2
[M]+ 539.34302 224.5
[M]- 539.34412 224.5
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.