CID 16074485

1-[(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]butan-1-one

Structural Information

Molecular Formula
C28H41N5O
SMILES
CCCC(=O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3[C@@H]4CC[C@H]3CC(C4)N5C(=NN=C5C(C)C)C
InChI
InChI=1S/C28H41N5O/c1-5-9-27(34)31-16-22(26(18-31)21-10-7-6-8-11-21)17-32-23-12-13-24(32)15-25(14-23)33-20(4)29-30-28(33)19(2)3/h6-8,10-11,19,22-26H,5,9,12-18H2,1-4H3/t22-,23-,24+,25?,26-/m1/s1
InChIKey
IGZWQJOMRRDJDZ-SHYRQKFKSA-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]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.33112 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.33840 220.3
[M+Na]+ 486.32034 223.0
[M-H]- 462.32384 225.7
[M+NH4]+ 481.36494 228.4
[M+K]+ 502.29428 216.9
[M+H-H2O]+ 446.32838 208.9
[M+HCOO]- 508.32932 227.6
[M+CH3COO]- 522.34497 225.2
[M+Na-2H]- 484.30579 207.2
[M]+ 463.33057 218.0
[M]- 463.33167 218.0
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.