CID 96809

N2-(2,4-dinitrophenyl)-l-glutamine

Structural Information

Molecular Formula
C11H12N4O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1
InChIKey
OLIFDVJRECUYJH-QMMMGPOBSA-N
Compound name
(2S)-5-amino-2-(2,4-dinitroanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

312.0706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.077876 161.7
[M+Na]+ 335.059818 163.9
[M-H]- 311.063324 193.7
[M+NH4]+ 330.104423 191.8
[M+K]+ 351.033758 154.9
[M+H-H2O]+ 295.067860 162.9
[M+HCOO]- 357.068801 196.9
[M+CH3COO]- 371.084451 195.5
[M+Na-2H]- 333.045266 166.4
[M]+ 312.07005142 174.9
[M]- 312.07114858 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.