CID 12162212

3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKey
BESMPWHULNZSGH-UHFFFAOYSA-N
Compound name
3-O-benzyl 1-O-tert-butyl pyrrolidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
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 173.4
[M+Na]+ 328.15194 177.8
[M-H]- 304.15544 178.1
[M+NH4]+ 323.19654 188.5
[M+K]+ 344.12588 176.4
[M+H-H2O]+ 288.15998 165.9
[M+HCOO]- 350.16092 191.1
[M+CH3COO]- 364.17657 201.2
[M+Na-2H]- 326.13739 173.5
[M]+ 305.16217 174.7
[M]- 305.16327 174.7
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