CID 214702

33837-49-9

Structural Information

Molecular Formula
C23H24N2O8
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C23H24N2O8/c1-30-16-12-14(13-17(31-2)18(16)32-3)19(26)33-11-7-10-23(15-8-5-4-6-9-15)20(27)24-22(29)25-21(23)28/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H2,24,25,27,28,29)
InChIKey
VNVCNOOKZKEVIN-UHFFFAOYSA-N
Compound name
3-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.15326 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16054 204.3
[M+Na]+ 479.14248 209.9
[M-H]- 455.14598 208.5
[M+NH4]+ 474.18708 210.0
[M+K]+ 495.11642 206.7
[M+H-H2O]+ 439.15052 193.7
[M+HCOO]- 501.15146 217.8
[M+CH3COO]- 515.16711 228.4
[M+Na-2H]- 477.12793 203.4
[M]+ 456.15271 207.6
[M]- 456.15381 207.6
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

No patent data available for this compound.