CID 99715

N-acetylasparagine

Structural Information

Molecular Formula
C6H10N2O4
SMILES
CC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1
InChIKey
HXFOXFJUNFFYMO-BYPYZUCNSA-N
Compound name
(2S)-2-acetamido-4-amino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

1033
Patents

174.06406 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07134 136.6
[M+Na]+ 197.05328 141.4
[M-H]- 173.05678 135.0
[M+NH4]+ 192.09788 154.6
[M+K]+ 213.02722 142.0
[M+H-H2O]+ 157.06132 131.0
[M+HCOO]- 219.06226 157.7
[M+CH3COO]- 233.07791 182.4
[M+Na-2H]- 195.03873 137.3
[M]+ 174.06351 134.1
[M]- 174.06461 134.1
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