CID 11010621

Pyroglutamylglutamine

Structural Information

Molecular Formula
C10H15N3O5
SMILES
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1
InChIKey
ILAITOFTZJRIFJ-WDSKDSINSA-N
Compound name
(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

76
Patents

257.10117 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10845 156.8
[M+Na]+ 280.09039 159.4
[M-H]- 256.09389 155.2
[M+NH4]+ 275.13499 170.8
[M+K]+ 296.06433 158.3
[M+H-H2O]+ 240.09843 149.8
[M+HCOO]- 302.09937 173.7
[M+CH3COO]- 316.11502 194.0
[M+Na-2H]- 278.07584 153.9
[M]+ 257.10062 151.1
[M]- 257.10172 151.1
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