CID 171037408

N(3)-1,2-dicarboxyethyl-daba

Structural Information

Molecular Formula
C8H14N2O6
SMILES
C[C@H]([C@@H](C(=O)O)N)NC(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H14N2O6/c1-3(6(9)8(15)16)10-4(7(13)14)2-5(11)12/h3-4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t3-,4?,6+/m1/s1
InChIKey
NQFSGJKODGVYCI-UNEIAVTISA-N
Compound name
2-[[(1S,2R)-1-amino-1-carboxypropan-2-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08519 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09247 150.9
[M+Na]+ 257.07441 153.3
[M-H]- 233.07791 146.2
[M+NH4]+ 252.11901 164.6
[M+K]+ 273.04835 154.2
[M+H-H2O]+ 217.08245 145.0
[M+HCOO]- 279.08339 166.9
[M+CH3COO]- 293.09904 191.3
[M+Na-2H]- 255.05986 147.3
[M]+ 234.08464 147.1
[M]- 234.08574 147.1
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

No patent data available for this compound.