CID 9815453

Aspartyl-alanyl-diketopiperazine

Structural Information

Molecular Formula
C7H10N2O4
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(=O)O
InChI
InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1
InChIKey
RVLCUCVJZVRNDC-IMJSIDKUSA-N
Compound name
2-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

698
Patents

186.06406 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07134 139.1
[M+Na]+ 209.05328 146.2
[M-H]- 185.05678 135.9
[M+NH4]+ 204.09788 154.1
[M+K]+ 225.02722 143.3
[M+H-H2O]+ 169.06132 133.1
[M+HCOO]- 231.06226 153.2
[M+CH3COO]- 245.07791 174.6
[M+Na-2H]- 207.03873 140.6
[M]+ 186.06351 133.6
[M]- 186.06461 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.