CID 11560488

Chembl224394

Structural Information

Molecular Formula
C28H23NO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C28H23NO2/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/h3-20H,2H2,1H3/b15-14+
InChIKey
FONLVMGOYAAONO-CCEZHUSRSA-N
Compound name
6-ethyl-6-[4-[(E)-2-phenylethenyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.17288 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18016 205.2
[M+Na]+ 428.16210 213.4
[M-H]- 404.16560 217.0
[M+NH4]+ 423.20670 218.0
[M+K]+ 444.13604 209.3
[M+H-H2O]+ 388.17014 196.3
[M+HCOO]- 450.17108 222.8
[M+CH3COO]- 464.18673 214.5
[M+Na-2H]- 426.14755 207.2
[M]+ 405.17233 204.0
[M]- 405.17343 204.0
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.