CID 6951076

Cyclo(-phe-ser)

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CO
InChI
InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1
InChIKey
WIJKWEYCUNYTGY-UWVGGRQHSA-N
Compound name
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

46
Patents

234.10045 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 153.5
[M+Na]+ 257.08967 159.8
[M-H]- 233.09317 153.1
[M+NH4]+ 252.13427 166.4
[M+K]+ 273.06361 154.5
[M+H-H2O]+ 217.09771 145.7
[M+HCOO]- 279.09865 168.0
[M+CH3COO]- 293.11430 183.2
[M+Na-2H]- 255.07512 156.1
[M]+ 234.09990 147.2
[M]- 234.10100 147.2
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