CID 128841

Alanylglutamic acid

Structural Information

Molecular Formula
C8H14N2O5
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChIKey
VYZAGTDAHUIRQA-WHFBIAKZSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

1391
Patents

218.09027 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.097546 148.6
[M+Na]+ 241.079488 151.9
[M-H]- 217.082994 145.3
[M+NH4]+ 236.124093 164.0
[M+K]+ 257.053428 152.4
[M+H-H2O]+ 201.087530 142.7
[M+HCOO]- 263.088471 166.9
[M+CH3COO]- 277.104121 189.4
[M+Na-2H]- 239.064936 146.7
[M]+ 218.08972142 145.8
[M]- 218.09081858 145.8
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