CID 5278230

Chembl3220178

Structural Information

Molecular Formula
C12H23N3O3
SMILES
CCCN(CCC)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C12H23N3O3/c1-3-5-14(6-4-2)12(18)15-7-9(11(16)17)10(13)8-15/h9-10H,3-8,13H2,1-2H3,(H,16,17)/t9-,10+/m0/s1
InChIKey
NDPDHIAURPITPI-VHSXEESVSA-N
Compound name
(3S,4S)-4-amino-1-(dipropylcarbamoyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

257.17395 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.18123 162.9
[M+Na]+ 280.16317 166.6
[M-H]- 256.16667 164.1
[M+NH4]+ 275.20777 179.4
[M+K]+ 296.13711 166.1
[M+H-H2O]+ 240.17121 155.7
[M+HCOO]- 302.17215 182.4
[M+CH3COO]- 316.18780 201.3
[M+Na-2H]- 278.14862 160.1
[M]+ 257.17340 161.3
[M]- 257.17450 161.3
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

No patent data available for this compound.