CID 16074490

(3,3-difluorocyclobutyl)-[(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
C29H39F2N5O
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CC(C6)(F)F)C(C)C
InChI
InChI=1S/C29H39F2N5O/c1-18(2)27-33-32-19(3)36(27)25-11-23-9-10-24(12-25)35(23)16-22-15-34(28(37)21-13-29(30,31)14-21)17-26(22)20-7-5-4-6-8-20/h4-8,18,21-26H,9-17H2,1-3H3/t22-,23-,24+,25?,26-/m1/s1
InChIKey
OLFIACAAZMFFIQ-SHYRQKFKSA-N
Compound name
(3,3-difluorocyclobutyl)-[(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

511.31226 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.31954 226.0
[M+Na]+ 534.30148 228.3
[M-H]- 510.30498 231.8
[M+NH4]+ 529.34608 227.9
[M+K]+ 550.27542 224.3
[M+H-H2O]+ 494.30952 209.0
[M+HCOO]- 556.31046 229.5
[M+CH3COO]- 570.32611 229.5
[M+Na-2H]- 532.28693 211.2
[M]+ 511.31171 228.6
[M]- 511.31281 228.6
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.