CID 5278238

Chembl459837

Structural Information

Molecular Formula
C14H25N3O5
SMILES
CC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C14H25N3O5/c1-9(2)17(6-4-3-5-12(18)19)14(22)16-7-10(13(20)21)11(15)8-16/h9-11H,3-8,15H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKey
YUKRHGUNODFUCU-WDEREUQCSA-N
Compound name
(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

315.1794 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18668 175.5
[M+Na]+ 338.16862 177.4
[M-H]- 314.17212 175.1
[M+NH4]+ 333.21322 188.4
[M+K]+ 354.14256 177.5
[M+H-H2O]+ 298.17666 168.4
[M+HCOO]- 360.17760 191.5
[M+CH3COO]- 374.19325 210.6
[M+Na-2H]- 336.15407 169.4
[M]+ 315.17885 173.6
[M]- 315.17995 173.6
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.