CID 15413142

(s,s)-nt-histidinylalanine

Structural Information

Molecular Formula
C9H14N4O4
SMILES
C1=C(N=CN1CC(C(=O)O)N)CC(C(=O)O)N
InChI
InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-13(4-12-5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)
InChIKey
IZQGEZGZCIIKOP-UHFFFAOYSA-N
Compound name
2-amino-3-[1-(2-amino-2-carboxyethyl)imidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

242.1015 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.108776 153.1
[M+Na]+ 265.090718 157.6
[M-H]- 241.094224 150.7
[M+NH4]+ 260.135323 166.5
[M+K]+ 281.064658 156.6
[M+H-H2O]+ 225.098760 145.3
[M+HCOO]- 287.099701 170.8
[M+CH3COO]- 301.115351 192.5
[M+Na-2H]- 263.076166 151.4
[M]+ 242.10095142 149.5
[M]- 242.10204858 149.5
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.