CID 7020094

H-his-asp-oh

Structural Information

Molecular Formula
C10H14N4O5
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1
InChIKey
MDCTVRUPVLZSPG-BQBZGAKWSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4600
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