CID 122313

Pyroglutamyl-histidyl-glycine

Structural Information

Molecular Formula
C13H17N5O5
SMILES
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CC2C=NC=N2)C(=O)NCC(=O)O
InChI
InChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6-9H,1-3,5H2,(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t7?,8-,9-/m0/s1
InChIKey
VTKWFWXOVZIATL-NPPUSCPJSA-N
Compound name
2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

6
Patents

323.12296 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 170.9
[M+Na]+ 346.11218 172.8
[M-H]- 322.11568 171.1
[M+NH4]+ 341.15678 181.3
[M+K]+ 362.08612 171.5
[M+H-H2O]+ 306.12022 161.8
[M+HCOO]- 368.12116 187.2
[M+CH3COO]- 382.13681 204.5
[M+Na-2H]- 344.09763 168.4
[M]+ 323.12241 166.8
[M]- 323.12351 166.8
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