CID 5056297

2-benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)N1CCCC1(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-7-10-17(18,14(19)20)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)
InChIKey
JUUNPRGYFCIXSM-UHFFFAOYSA-N
Compound name
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

305.16272 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.169996 172.9
[M+Na]+ 328.151938 177.8
[M-H]- 304.155444 176.5
[M+NH4]+ 323.196543 189.2
[M+K]+ 344.125878 175.8
[M+H-H2O]+ 288.159980 166.6
[M+HCOO]- 350.160921 189.1
[M+CH3COO]- 364.176571 198.9
[M+Na-2H]- 326.137386 174.0
[M]+ 305.16217142 172.8
[M]- 305.16326858 172.8
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