CID 14717808

Aspartyl-histidine

Structural Information

Molecular Formula
C10H14N4O5
SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)
InChIKey
HSPSXROIMXIJQW-UHFFFAOYSA-N
Compound name
3-amino-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

270.0964 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10368 159.1
[M+Na]+ 293.08562 161.6
[M+NH4]+ 288.13022 160.3
[M+K]+ 309.05956 164.9
[M-H]- 269.08912 154.0
[M+Na-2H]- 291.07107 157.5
[M]+ 270.09585 156.7
[M]- 270.09695 156.7
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