CID 21156160

N2-formyl-l-asparagine

Structural Information

Molecular Formula
C5H8N2O4
SMILES
C([C@@H](C(=O)O)NC=O)C(=O)N
InChI
InChI=1S/C5H8N2O4/c6-4(9)1-3(5(10)11)7-2-8/h2-3H,1H2,(H2,6,9)(H,7,8)(H,10,11)/t3-/m0/s1
InChIKey
JAVLYLWAJRRFPC-VKHMYHEASA-N
Compound name
(2S)-4-amino-2-formamido-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

160.0484 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.055676 131.3
[M+Na]+ 183.037618 136.7
[M-H]- 159.041124 129.7
[M+NH4]+ 178.082223 149.8
[M+K]+ 199.011558 136.9
[M+H-H2O]+ 143.045660 125.7
[M+HCOO]- 205.046601 153.7
[M+CH3COO]- 219.062251 179.0
[M+Na-2H]- 181.023066 133.8
[M]+ 160.04785142 129.2
[M]- 160.04894858 129.2
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