CID 210320

4910-46-7

Structural Information

Molecular Formula
C11H16N2O8
SMILES
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
InChIKey
GUCKKCMJTSNWCU-BQBZGAKWSA-N
Compound name
(2S)-2-[[(3S)-3-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

474
References

353
Patents

304.09067 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.097946 164.9
[M+Na]+ 327.079888 166.2
[M-H]- 303.083394 160.3
[M+NH4]+ 322.124493 182.1
[M+K]+ 343.053828 167.6
[M+H-H2O]+ 287.087930 158.4
[M+HCOO]- 349.088871 173.9
[M+CH3COO]- 363.104521 203.5
[M+Na-2H]- 325.065336 160.3
[M]+ 304.09012142 163.9
[M]- 304.09121858 163.9
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