CID 216566

Brn 0772173

Structural Information

Molecular Formula
C21H24N2O9
SMILES
CCC(=O)OC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)C(C)C2=CC=CC=C2
InChI
InChI=1S/C21H24N2O9/c1-5-17(26)32-21(13(2)16-9-7-6-8-10-16)18(27)22(11-30-14(3)24)20(29)23(19(21)28)12-31-15(4)25/h6-10,13H,5,11-12H2,1-4H3
InChIKey
LTBWEGNSTWPSDA-UHFFFAOYSA-N
Compound name
[1,3-bis(acetyloxymethyl)-2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

448.1482 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15548 197.6
[M+Na]+ 471.13742 205.1
[M+NH4]+ 466.18202 199.1
[M+K]+ 487.11136 202.5
[M-H]- 447.14092 194.5
[M+Na-2H]- 469.12287 199.0
[M]+ 448.14765 197.1
[M]- 448.14875 197.1
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

patents stripe