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]+ 413.222376 206.8
[M+Na]+ 435.204318 211.3
[M-H]- 411.207824 216.4
[M+NH4]+ 430.248923 214.8
[M+K]+ 451.178258 208.5
[M+H-H2O]+ 395.212360 194.5
[M+HCOO]- 457.213301 222.3
[M+CH3COO]- 471.228951 213.9
[M+Na-2H]- 433.189766 206.8
[M]+ 412.21455142 201.6
[M]- 412.21564858 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.