CID 9906804

Chembl33094

Structural Information

Molecular Formula
C21H30N2O3
SMILES
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCC2=CC=CC=C2
InChI
InChI=1S/C21H30N2O3/c1-4-21(2,3)18(24)20(26)23-15-9-13-17(23)19(25)22-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKey
CHPKUAHVBYHZKC-KRWDZBQOSA-N
Compound name
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

51
Patents

358.22565 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.23293 189.0
[M+Na]+ 381.21487 195.6
[M+NH4]+ 376.25947 193.5
[M+K]+ 397.18881 193.1
[M-H]- 357.21837 189.3
[M+Na-2H]- 379.20032 191.6
[M]+ 358.22510 189.5
[M]- 358.22620 189.5
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

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