CID 16728013

3-pyrrolidinol, 3-phenyl-1-(cyclopentanoyl)-4-[(4-phenyl-1-piperidinyl)methyl]-, (3s,4r)-

Structural Information

Molecular Formula
C28H36N2O2
SMILES
C1CCC(C1)C(=O)N2C[C@H]([C@@](C2)(C3=CC=CC=C3)O)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H36N2O2/c31-27(24-11-7-8-12-24)30-20-26(28(32,21-30)25-13-5-2-6-14-25)19-29-17-15-23(16-18-29)22-9-3-1-4-10-22/h1-6,9-10,13-14,23-24,26,32H,7-8,11-12,15-21H2/t26-,28-/m1/s1
InChIKey
VIEDSQWUBOCWHA-IXCJQBJRSA-N
Compound name
cyclopentyl-[(3S,4R)-3-hydroxy-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.27768 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.28496 208.7
[M+Na]+ 455.26690 208.5
[M-H]- 431.27040 218.3
[M+NH4]+ 450.31150 218.4
[M+K]+ 471.24084 202.1
[M+H-H2O]+ 415.27494 196.8
[M+HCOO]- 477.27588 219.1
[M+CH3COO]- 491.29153 214.1
[M+Na-2H]- 453.25235 200.4
[M]+ 432.27713 198.3
[M]- 432.27823 198.3
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.