CID 209998

20811-88-5

Structural Information

Molecular Formula
C22H27NO3
SMILES
CN1CCCC1COC(=O)C(CC2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C22H27NO3/c1-23-14-6-9-19(23)16-26-22(24)21(18-7-4-3-5-8-18)15-17-10-12-20(25-2)13-11-17/h3-5,7-8,10-13,19,21H,6,9,14-16H2,1-2H3
InChIKey
CLHJDBNCSWNIHX-UHFFFAOYSA-N
Compound name
(1-methylpyrrolidin-2-yl)methyl 3-(4-methoxyphenyl)-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.206376 187.5
[M+Na]+ 376.188318 190.9
[M-H]- 352.191824 194.9
[M+NH4]+ 371.232923 200.0
[M+K]+ 392.162258 187.2
[M+H-H2O]+ 336.196360 177.7
[M+HCOO]- 398.197301 205.9
[M+CH3COO]- 412.212951 213.5
[M+Na-2H]- 374.173766 185.2
[M]+ 353.19855142 188.1
[M]- 353.19964858 188.1
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.