CID 11632899

Chembl223769

Structural Information

Molecular Formula
C27H23NO3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)COC5=CC=CC=C5
InChI
InChI=1S/C27H23NO3/c1-2-27(21-16-14-20(15-17-21)19-30-22-9-4-3-5-10-22)26(29)24-12-8-18-28(24)23-11-6-7-13-25(23)31-27/h3-18H,2,19H2,1H3
InChIKey
VPJVIMRYVJNTLM-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-(phenoxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

409.1678 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17508 204.1
[M+Na]+ 432.15702 212.1
[M-H]- 408.16052 216.0
[M+NH4]+ 427.20162 216.6
[M+K]+ 448.13096 209.6
[M+H-H2O]+ 392.16506 195.1
[M+HCOO]- 454.16600 221.9
[M+CH3COO]- 468.18165 213.6
[M+Na-2H]- 430.14247 206.8
[M]+ 409.16725 204.6
[M]- 409.16835 204.6
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.