CID 11509751

Chembl224516

Structural Information

Molecular Formula
C27H24N2O2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)CNC5=CC=CC=C5
InChI
InChI=1S/C27H24N2O2/c1-2-27(21-16-14-20(15-17-21)19-28-22-9-4-3-5-10-22)26(30)24-12-8-18-29(24)23-11-6-7-13-25(23)31-27/h3-18,28H,2,19H2,1H3
InChIKey
JNJMKXNEZVZYHV-UHFFFAOYSA-N
Compound name
6-[4-(anilinomethyl)phenyl]-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.18378 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19106 204.6
[M+Na]+ 431.17300 211.9
[M-H]- 407.17650 216.4
[M+NH4]+ 426.21760 216.9
[M+K]+ 447.14694 208.9
[M+H-H2O]+ 391.18104 195.2
[M+HCOO]- 453.18198 223.2
[M+CH3COO]- 467.19763 213.7
[M+Na-2H]- 429.15845 207.9
[M]+ 408.18323 203.4
[M]- 408.18433 203.4
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.