CID 11971389

95035-91-9

Structural Information

Molecular Formula
C27H28N2O2
SMILES
CCC1(C(=O)N(CCN(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H28N2O2/c1-2-27(24-16-10-5-11-17-24)25(30)28(20-22-12-6-3-7-13-22)18-19-29(26(27)31)21-23-14-8-4-9-15-23/h3-17H,2,18-21H2,1H3
InChIKey
YJIYTQJSJQCEFS-UHFFFAOYSA-N
Compound name
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2151 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22238 206.8
[M+Na]+ 435.20432 211.3
[M-H]- 411.20782 216.4
[M+NH4]+ 430.24892 214.8
[M+K]+ 451.17826 208.5
[M+H-H2O]+ 395.21236 194.5
[M+HCOO]- 457.21330 222.3
[M+CH3COO]- 471.22895 213.9
[M+Na-2H]- 433.18977 206.8
[M]+ 412.21455 201.6
[M]- 412.21565 201.6
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.