CID 131751895

N5-(3,4-dioxo-1,5-cyclohexadien-1-yl)-l-glutamine

Structural Information

Molecular Formula
C11H12N2O5
SMILES
C1=CC(=O)C(=O)C=C1NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)
InChIKey
PIJUAYKLMIQQRF-UHFFFAOYSA-N
Compound name
2-amino-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.07462 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 153.0
[M+Na]+ 275.06384 158.2
[M-H]- 251.06734 154.7
[M+NH4]+ 270.10844 168.0
[M+K]+ 291.03778 156.8
[M+H-H2O]+ 235.07188 146.4
[M+HCOO]- 297.07282 174.2
[M+CH3COO]- 311.08847 196.5
[M+Na-2H]- 273.04929 153.3
[M]+ 252.07407 150.9
[M]- 252.07517 150.9
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.