CID 53297342

Gamma-glutamyl-beta-cyanoalanine

Structural Information

Molecular Formula
C9H13N3O5
SMILES
C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
InChIKey
QUAADUAOVLZBJM-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-cyanoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

243.08553 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.092806 157.4
[M+Na]+ 266.074748 161.7
[M-H]- 242.078254 154.5
[M+NH4]+ 261.119353 170.0
[M+K]+ 282.048688 162.7
[M+H-H2O]+ 226.082790 144.7
[M+HCOO]- 288.083731 172.1
[M+CH3COO]- 302.099381 204.8
[M+Na-2H]- 264.060196 155.0
[M]+ 243.08498142 149.9
[M]- 243.08607858 149.9
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