CID 75619

N-acetyl-l-histidine

Structural Information

Molecular Formula
C8H11N3O3
SMILES
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey
KBOJOGQFRVVWBH-ZETCQYMHSA-N
Compound name
(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

77
References

1828
Patents

197.08005 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 143.2
[M+Na]+ 220.06927 149.9
[M+NH4]+ 215.11387 147.5
[M+K]+ 236.04321 149.9
[M-H]- 196.07277 140.3
[M+Na-2H]- 218.05472 145.0
[M]+ 197.07950 142.5
[M]- 197.08060 142.5
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