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 193.6
[M+Na]+ 471.13742 199.0
[M-H]- 447.14092 197.3
[M+NH4]+ 466.18202 201.4
[M+K]+ 487.11136 199.4
[M+H-H2O]+ 431.14546 185.4
[M+HCOO]- 493.14640 207.6
[M+CH3COO]- 507.16205 231.4
[M+Na-2H]- 469.12287 190.9
[M]+ 448.14765 200.7
[M]- 448.14875 200.7
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