CID 3047395

63490-88-0

Structural Information

Molecular Formula
C26H31NO4
SMILES
CN1CCC(CC1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H31NO4/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20/h2-7,10-13,22-23H,8-9,14-19H2,1H3
InChIKey
DZNZTRREWYBYQY-UHFFFAOYSA-N
Compound name
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

421.2253 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.232576 202.8
[M+Na]+ 444.214518 202.0
[M-H]- 420.218024 211.7
[M+NH4]+ 439.259123 211.1
[M+K]+ 460.188458 198.4
[M+H-H2O]+ 404.222560 192.0
[M+HCOO]- 466.223501 215.3
[M+CH3COO]- 480.239151 222.5
[M+Na-2H]- 442.199966 199.7
[M]+ 421.22475142 197.3
[M]- 421.22584858 197.3
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

patents stripe