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

literature stripe

Patent stripe

patents stripe