CID 11640166

Chembl388753

Structural Information

Molecular Formula
C26H22N2O3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)COC5=CN=CC=C5
InChI
InChI=1S/C26H22N2O3/c1-2-26(20-13-11-19(12-14-20)18-30-21-7-5-15-27-17-21)25(29)23-9-6-16-28(23)22-8-3-4-10-24(22)31-26/h3-17H,2,18H2,1H3
InChIKey
FLQQONTUUBUFGJ-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-(pyridin-3-yloxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.16306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17034 203.5
[M+Na]+ 433.15228 212.0
[M-H]- 409.15578 214.3
[M+NH4]+ 428.19688 214.6
[M+K]+ 449.12622 209.5
[M+H-H2O]+ 393.16032 193.0
[M+HCOO]- 455.16126 220.4
[M+CH3COO]- 469.17691 212.7
[M+Na-2H]- 431.13773 206.6
[M]+ 410.16251 204.2
[M]- 410.16361 204.2
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.