CID 3043911

56353-74-3

Structural Information

Molecular Formula
C29H28N2O5
SMILES
CCC(=O)OC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(C)C4=CC=CC=C4
InChI
InChI=1S/C29H28N2O5/c1-3-25(32)36-29(21(2)24-17-11-6-12-18-24)26(33)30(19-22-13-7-4-8-14-22)28(35)31(27(29)34)20-23-15-9-5-10-16-23/h4-18,21H,3,19-20H2,1-2H3
InChIKey
ZDALWFCVSNBAAL-UHFFFAOYSA-N
Compound name
[1,3-dibenzyl-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

0
Patents

484.19983 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20711 218.7
[M+Na]+ 507.18905 223.1
[M-H]- 483.19255 227.6
[M+NH4]+ 502.23365 223.7
[M+K]+ 523.16299 218.0
[M+H-H2O]+ 467.19709 205.2
[M+HCOO]- 529.19803 232.7
[M+CH3COO]- 543.21368 238.9
[M+Na-2H]- 505.17450 216.4
[M]+ 484.19928 219.0
[M]- 484.20038 219.0
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.