CID 6438678

N3-(4-methoxyfumaroyl)-l-2,3-diaminopropanoic acid

Structural Information

Molecular Formula
C8H12N2O5
SMILES
COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1
InChIKey
IXTGTEFAVXEHRV-HRJJCQLASA-N
Compound name
(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

134
Patents

216.07462 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08190 146.8
[M+Na]+ 239.06384 151.2
[M-H]- 215.06734 145.0
[M+NH4]+ 234.10844 163.2
[M+K]+ 255.03778 151.3
[M+H-H2O]+ 199.07188 140.8
[M+HCOO]- 261.07282 167.8
[M+CH3COO]- 275.08847 188.4
[M+Na-2H]- 237.04929 146.7
[M]+ 216.07407 145.7
[M]- 216.07517 145.7
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