CID 440342

Chebi:58031

Structural Information

Molecular Formula
C10H16N4O4
SMILES
C1=C(NC(=N1)CCC(C(=O)O)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1
InChIKey
CJCSNWWKPUXVRD-MLWJPKLSSA-N
Compound name
2-amino-4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

256.11716 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12444 157.6
[M+Na]+ 279.10638 160.9
[M+NH4]+ 274.15098 159.6
[M+K]+ 295.08032 163.4
[M-H]- 255.10988 153.4
[M+Na-2H]- 277.09183 156.2
[M]+ 256.11661 155.7
[M]- 256.11771 155.7
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