CID 9878179

Tetrasodium dicarboxymethyl aspartate

Structural Information

Molecular Formula
C8H11NO8
SMILES
C([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O
InChI
InChI=1S/C8H11NO8/c10-5(11)1-4(8(16)17)9(2-6(12)13)3-7(14)15/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t4-/m0/s1
InChIKey
DCCWEYXHEXDZQW-BYPYZUCNSA-N
Compound name
(2S)-2-[bis(carboxymethyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6760
Patents

249.04846 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05574 148.5
[M+Na]+ 272.03768 151.8
[M-H]- 248.04118 144.3
[M+NH4]+ 267.08228 162.0
[M+K]+ 288.01162 153.5
[M+H-H2O]+ 232.04572 142.8
[M+HCOO]- 294.04666 164.8
[M+CH3COO]- 308.06231 190.0
[M+Na-2H]- 270.02313 146.3
[M]+ 249.04791 148.9
[M]- 249.04901 148.9
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