CID 9903482

N-acetyl-l-carnosine

Structural Information

Molecular Formula
C11H16N4O4
SMILES
CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKey
BKAYIFDRRZZKNF-VIFPVBQESA-N
Compound name
(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

60
References

15091
Patents

268.11716 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12444 161.1
[M+Na]+ 291.10638 164.2
[M-H]- 267.10988 159.0
[M+NH4]+ 286.15098 173.7
[M+K]+ 307.08032 162.8
[M+H-H2O]+ 251.11442 152.7
[M+HCOO]- 313.11536 179.6
[M+CH3COO]- 327.13101 196.0
[M+Na-2H]- 289.09183 161.2
[M]+ 268.11661 158.9
[M]- 268.11771 158.9
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.