CID 213997

27506-81-6

Structural Information

Molecular Formula
C20H24N2O7
SMILES
CCC(=O)OCN1C(=O)C(C(=O)N(C1=O)COC(=O)CC)(CC)C2=CC=CC=C2
InChI
InChI=1S/C20H24N2O7/c1-4-15(23)28-12-21-17(25)20(6-3,14-10-8-7-9-11-14)18(26)22(19(21)27)13-29-16(24)5-2/h7-11H,4-6,12-13H2,1-3H3
InChIKey
CCZSDYAMFHIDNA-UHFFFAOYSA-N
Compound name
[5-ethyl-2,4,6-trioxo-5-phenyl-3-(propanoyloxymethyl)-1,3-diazinan-1-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.15836 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.165636 189.1
[M+Na]+ 427.147578 195.6
[M-H]- 403.151084 192.8
[M+NH4]+ 422.192183 199.1
[M+K]+ 443.121518 193.9
[M+H-H2O]+ 387.155620 180.5
[M+HCOO]- 449.156561 204.8
[M+CH3COO]- 463.172211 223.4
[M+Na-2H]- 425.133026 188.0
[M]+ 404.15781142 194.7
[M]- 404.15890858 194.7
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