CID 4712506

952480-20-5

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKey
JDAQDIQHICLYKH-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

291.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 168.3
[M+Na]+ 314.13628 173.6
[M-H]- 290.13978 172.2
[M+NH4]+ 309.18088 183.5
[M+K]+ 330.11022 171.6
[M+H-H2O]+ 274.14432 161.6
[M+HCOO]- 336.14526 184.8
[M+CH3COO]- 350.16091 197.7
[M+Na-2H]- 312.12173 167.9
[M]+ 291.14651 167.9
[M]- 291.14761 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe