CID 688304

Benzyl (s)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate

Structural Information

Molecular Formula
C17H22N2O3
SMILES
C1CCN(C1)C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1
InChIKey
VJDNUCLKCQKXMM-HNNXBMFYSA-N
Compound name
benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

32
Patents

302.16306 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.170336 173.2
[M+Na]+ 325.152278 176.1
[M-H]- 301.155784 179.3
[M+NH4]+ 320.196883 188.0
[M+K]+ 341.126218 173.7
[M+H-H2O]+ 285.160320 163.9
[M+HCOO]- 347.161261 190.1
[M+CH3COO]- 361.176911 199.0
[M+Na-2H]- 323.137726 169.6
[M]+ 302.16251142 169.4
[M]- 302.16360858 169.4
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