CID 46926286

N(3)-fumaroyl-(s)-2,3-diaminopropanoate

Structural Information

Molecular Formula
C7H10N2O5
SMILES
C([C@@H](C(=O)O)N)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKey
FYPSRFSOOLJBNE-QPHDTYRISA-N
Compound name
(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

202.05898 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.066256 142.6
[M+Na]+ 225.048198 146.9
[M-H]- 201.051704 139.5
[M+NH4]+ 220.092803 158.7
[M+K]+ 241.022138 146.3
[M+H-H2O]+ 185.056240 136.8
[M+HCOO]- 247.057181 162.4
[M+CH3COO]- 261.072831 183.8
[M+Na-2H]- 223.033646 142.4
[M]+ 202.05843142 139.3
[M]- 202.05952858 139.3
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

No patent data available for this compound.