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
5
Annotation Hits

60
References

15109
Patents

268.11716 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.124436 161.1
[M+Na]+ 291.106378 164.2
[M-H]- 267.109884 159.0
[M+NH4]+ 286.150983 173.7
[M+K]+ 307.080318 162.8
[M+H-H2O]+ 251.114420 152.7
[M+HCOO]- 313.115361 179.6
[M+CH3COO]- 327.131011 196.0
[M+Na-2H]- 289.091826 161.2
[M]+ 268.11661142 158.9
[M]- 268.11770858 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

literature stripe

Patent stripe

patents stripe