CID 439235

Aspartate semialdehyde

Structural Information

Molecular Formula
C4H7NO3
SMILES
C(C=O)[C@@H](C(=O)O)N
InChI
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
InChIKey
HOSWPDPVFBCLSY-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

65
References

1032
Patents

117.042595 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.049871 121.6
[M+Na]+ 140.031813 128.4
[M-H]- 116.035319 120.3
[M+NH4]+ 135.076418 142.6
[M+K]+ 156.005753 128.4
[M+H-H2O]+ 100.039855 117.0
[M+HCOO]- 162.040796 144.0
[M+CH3COO]- 176.056446 168.5
[M+Na-2H]- 138.017261 125.7
[M]+ 117.04204642 119.9
[M]- 117.04314358 119.9
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