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 205.0
[M+Na]+ 444.25092 203.5
[M-H]- 420.25442 212.2
[M+NH4]+ 439.29552 212.8
[M+K]+ 460.22486 198.2
[M+H-H2O]+ 404.25896 194.1
[M+HCOO]- 466.25990 216.3
[M+CH3COO]- 480.27555 221.4
[M+Na-2H]- 442.23637 201.9
[M]+ 421.26115 198.1
[M]- 421.26225 198.1
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.