CID 449094

Cyclo(his-pro)

Structural Information

Molecular Formula
C11H14N4O2
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3
InChI
InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1
InChIKey
NAKUGCPAQTUSBE-IUCAKERBSA-N
Compound name
(3S,8aS)-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

193
References

273
Patents

234.11168 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.118956 154.8
[M+Na]+ 257.100898 162.1
[M-H]- 233.104404 154.4
[M+NH4]+ 252.145503 170.1
[M+K]+ 273.074838 157.4
[M+H-H2O]+ 217.108940 146.3
[M+HCOO]- 279.109881 168.2
[M+CH3COO]- 293.125531 164.6
[M+Na-2H]- 255.086346 154.3
[M]+ 234.11113142 148.7
[M]- 234.11222858 148.7
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