CID 65137

Histidylproline diketopiperazine

Structural Information

Molecular Formula
C12H16N4O2
SMILES
C1CCN2[C@@H](C1)C(=O)N[C@H](C2=O)CC3=CN=CN3
InChI
InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1
InChIKey
LCXWQHWWTPOAFI-UWVGGRQHSA-N
Compound name
(3S,9aS)-3-(1H-imidazol-5-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

185
References

55
Patents

248.12732 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 159.3
[M+Na]+ 271.11654 169.2
[M+NH4]+ 266.16114 165.2
[M+K]+ 287.09048 165.8
[M-H]- 247.12004 159.0
[M+Na-2H]- 269.10199 161.5
[M]+ 248.12677 160.1
[M]- 248.12787 160.1
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