CID 6477690

Chembl134857

Structural Information

Molecular Formula
C28H28N2O3
SMILES
CC1CN(C(=O)NC1=O)C/C=C\COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,22H,19-21H2,1H3,(H,29,31,32)/b12-11-
InChIKey
QUMGQQIIAAEFAK-QXMHVHEDSA-N
Compound name
5-methyl-1-[(Z)-4-trityloxybut-2-enyl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.21 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 211.2
[M+Na]+ 463.19922 214.0
[M-H]- 439.20272 217.9
[M+NH4]+ 458.24382 215.2
[M+K]+ 479.17316 205.8
[M+H-H2O]+ 423.20726 198.1
[M+HCOO]- 485.20820 223.8
[M+CH3COO]- 499.22385 226.9
[M+Na-2H]- 461.18467 211.9
[M]+ 440.20945 206.6
[M]- 440.21055 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.