CID 5278237

Chembl3220182

Structural Information

Molecular Formula
C13H23N3O5
SMILES
CC(C)N(CCCC(=O)O)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C13H23N3O5/c1-8(2)16(5-3-4-11(17)18)13(21)15-6-9(12(19)20)10(14)7-15/h8-10H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m0/s1
InChIKey
JUAYSCHGXJCZSP-VHSXEESVSA-N
Compound name
(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.16376 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17104 171.1
[M+Na]+ 324.15298 173.4
[M-H]- 300.15648 170.9
[M+NH4]+ 319.19758 184.5
[M+K]+ 340.12692 173.7
[M+H-H2O]+ 284.16102 164.1
[M+HCOO]- 346.16196 187.4
[M+CH3COO]- 360.17761 207.6
[M+Na-2H]- 322.13843 165.4
[M]+ 301.16321 168.8
[M]- 301.16431 168.8
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.