CID 3053123

69552-09-6

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCC(=O)OC1(CCN(C1C)CCCCOCC)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO3/c1-4-19(22)24-20(18-11-7-6-8-12-18)13-15-21(17(20)3)14-9-10-16-23-5-2/h6-8,11-12,17H,4-5,9-10,13-16H2,1-3H3
InChIKey
CQTCPBBEDKELIH-UHFFFAOYSA-N
Compound name
[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.2304 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.237676 183.6
[M+Na]+ 356.219618 188.1
[M-H]- 332.223124 187.8
[M+NH4]+ 351.264223 199.7
[M+K]+ 372.193558 185.1
[M+H-H2O]+ 316.227660 175.6
[M+HCOO]- 378.228601 202.4
[M+CH3COO]- 392.244251 210.3
[M+Na-2H]- 354.205066 182.7
[M]+ 333.22985142 187.2
[M]- 333.23094858 187.2
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.