CID 496976

1-[[(3s,4s)-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-(1h-tetrazol-5-yl)piperidin-4-ol

Structural Information

Molecular Formula
C24H36N6O
SMILES
C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(C5=NNN=N5)O
InChI
InChI=1S/C24H36N6O/c31-24(23-25-27-28-26-23)11-13-29(14-12-24)16-21-17-30(15-19-7-3-1-4-8-19)18-22(21)20-9-5-2-6-10-20/h2,5-6,9-10,19,21-22,31H,1,3-4,7-8,11-18H2,(H,25,26,27,28)/t21-,22+/m0/s1
InChIKey
VQJPZMZUVZNZNQ-FCHUYYIVSA-N
Compound name
1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-(2H-tetrazol-5-yl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.29507 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30235 204.0
[M+Na]+ 447.28429 204.3
[M-H]- 423.28779 207.4
[M+NH4]+ 442.32889 208.0
[M+K]+ 463.25823 196.9
[M+H-H2O]+ 407.29233 188.9
[M+HCOO]- 469.29327 208.2
[M+CH3COO]- 483.30892 207.2
[M+Na-2H]- 445.26974 197.0
[M]+ 424.29452 191.5
[M]- 424.29562 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.