CID 71230

Posatirelin

Structural Information

Molecular Formula
C17H28N4O4
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]2CCCC(=O)N2
InChI
InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1
InChIKey
DPNGIIPSQYKWQA-AVGNSLFASA-N
Compound name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

452
Patents

352.21106 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21834 183.6
[M+Na]+ 375.20028 185.4
[M+NH4]+ 370.24488 185.7
[M+K]+ 391.17422 186.9
[M-H]- 351.20378 181.7
[M+Na-2H]- 373.18573 181.5
[M]+ 352.21051 182.1
[M]- 352.21161 182.1
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