CID 121514089

1-tert-butyl 3-methyl 3-phenylpyrrolidine-1,3-dicarboxylate

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-11-10-17(12-18,14(19)21-4)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKey
TWCZILLIFSAHJL-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 3-phenylpyrrolidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 172.4
[M+Na]+ 328.15194 177.8
[M-H]- 304.15544 177.5
[M+NH4]+ 323.19654 189.6
[M+K]+ 344.12588 176.7
[M+H-H2O]+ 288.15998 165.9
[M+HCOO]- 350.16092 190.1
[M+CH3COO]- 364.17657 200.8
[M+Na-2H]- 326.13739 173.9
[M]+ 305.16217 174.1
[M]- 305.16327 174.1
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.