CID 11704921

Chembl225004

Structural Information

Molecular Formula
C27H22ClNO3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)COC5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3
InChIKey
TWHRAFICIVSMBQ-UHFFFAOYSA-N
Compound name
6-[4-[(3-chlorophenoxy)methyl]phenyl]-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

443.1288 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13608 211.2
[M+Na]+ 466.11802 221.4
[M-H]- 442.12152 223.0
[M+NH4]+ 461.16262 223.6
[M+K]+ 482.09196 218.0
[M+H-H2O]+ 426.12606 201.9
[M+HCOO]- 488.12700 224.8
[M+CH3COO]- 502.14265 220.7
[M+Na-2H]- 464.10347 212.8
[M]+ 443.12825 214.4
[M]- 443.12935 214.4
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.