CID 445501

186452-09-5

Structural Information

Molecular Formula
C20H28N2O4
SMILES
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCC2=CN=CC=C2
InChI
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKey
OQAHHWOPVDDWHD-INIZCTEOSA-N
Compound name
3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

276
Patents

360.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21218 186.7
[M+Na]+ 383.19412 194.1
[M+NH4]+ 378.23872 190.4
[M+K]+ 399.16806 192.4
[M-H]- 359.19762 185.5
[M+Na-2H]- 381.17957 189.1
[M]+ 360.20435 186.9
[M]- 360.20545 186.9
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