CID 27005

Alpha-cyclopentylmandelic acid (3-(4-phenylpiperidino)propyl) ester hydrochloride

Structural Information

Molecular Formula
C27H35NO3
SMILES
C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCCCC3CCN(CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H35NO3/c29-26(27(30,24-13-7-8-14-24)23-11-3-1-4-12-23)31-21-9-10-22-17-19-28(20-18-22)25-15-5-2-6-16-25/h1-6,11-12,15-16,22,24,30H,7-10,13-14,17-21H2
InChIKey
UDLLQRTVZFHXFL-UHFFFAOYSA-N
Compound name
3-(1-phenylpiperidin-4-yl)propyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2617 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26898 207.5
[M+Na]+ 444.25092 217.4
[M+NH4]+ 439.29552 214.2
[M+K]+ 460.22486 211.6
[M-H]- 420.25442 213.0
[M+Na-2H]- 442.23637 214.6
[M]+ 421.26115 210.3
[M]- 421.26225 210.3
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.