CID 6439892

Nbeta-fumaramoyl-dap

Structural Information

Molecular Formula
C7H11N3O4
SMILES
C([C@@H](C(=O)O)N)NC(=O)/C=C/C(=O)N
InChI
InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKey
TXNRYTCUNXUNFH-QPHDTYRISA-N
Compound name
(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

53
Patents

201.07495 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08223 143.8
[M+Na]+ 224.06417 147.7
[M-H]- 200.06767 141.5
[M+NH4]+ 219.10877 160.0
[M+K]+ 240.03811 147.2
[M+H-H2O]+ 184.07221 137.4
[M+HCOO]- 246.07315 165.2
[M+CH3COO]- 260.08880 188.8
[M+Na-2H]- 222.04962 143.2
[M]+ 201.07440 139.0
[M]- 201.07550 139.0
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