CID 11675866

Chembl224450

Structural Information

Molecular Formula
C28H25NO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C28H25NO2/c1-2-28(23-18-16-22(17-19-23)15-14-21-9-4-3-5-10-21)27(30)25-12-8-20-29(25)24-11-6-7-13-26(24)31-28/h3-13,16-20H,2,14-15H2,1H3
InChIKey
YCAYBIHPNVWLEJ-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-(2-phenylethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.18854 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19582 205.5
[M+Na]+ 430.17776 213.3
[M-H]- 406.18126 217.2
[M+NH4]+ 425.22236 218.2
[M+K]+ 446.15170 209.7
[M+H-H2O]+ 390.18580 196.5
[M+HCOO]- 452.18674 222.9
[M+CH3COO]- 466.20239 214.7
[M+Na-2H]- 428.16321 207.5
[M]+ 407.18799 205.0
[M]- 407.18909 205.0
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.