CID 56842372

39897-15-9

Structural Information

Molecular Formula
C7H10N2O5
SMILES
C=COC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C7H10N2O5/c1-2-14-7(13)9-4(6(11)12)3-5(8)10/h2,4H,1,3H2,(H2,8,10)(H,9,13)(H,11,12)/t4-/m0/s1
InChIKey
BMSCCLGRZMGNFN-BYPYZUCNSA-N
Compound name
(2S)-4-amino-2-(ethenoxycarbonylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

202.05898 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.066256 142.0
[M+Na]+ 225.048198 146.7
[M-H]- 201.051704 140.3
[M+NH4]+ 220.092803 158.8
[M+K]+ 241.022138 147.0
[M+H-H2O]+ 185.056240 136.1
[M+HCOO]- 247.057181 163.3
[M+CH3COO]- 261.072831 186.1
[M+Na-2H]- 223.033646 142.4
[M]+ 202.05843142 140.6
[M]- 202.05952858 140.6
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

patents stripe