CID 16074486

(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)-1-acetyl-4-phenylpyrrolidine

Structural Information

Molecular Formula
C26H37N5O
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C)C(C)C
InChI
InChI=1S/C26H37N5O/c1-17(2)26-28-27-18(3)31(26)24-12-22-10-11-23(13-24)30(22)15-21-14-29(19(4)32)16-25(21)20-8-6-5-7-9-20/h5-9,17,21-25H,10-16H2,1-4H3/t21-,22-,23+,24?,25-/m1/s1
InChIKey
WZCZPJDYXWMIOL-FCQNWVOVSA-N
Compound name
1-[(3S,4S)-3-[[(1R,5S)-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]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.2998 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.30708 212.0
[M+Na]+ 458.28902 215.7
[M-H]- 434.29252 217.9
[M+NH4]+ 453.33362 221.4
[M+K]+ 474.26296 210.0
[M+H-H2O]+ 418.29706 201.1
[M+HCOO]- 480.29800 220.1
[M+CH3COO]- 494.31365 217.9
[M+Na-2H]- 456.27447 200.0
[M]+ 435.29925 209.3
[M]- 435.30035 209.3
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.