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

871
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

literature stripe

Patent stripe

patents stripe