CID 11618749

Chembl225050

Structural Information

Molecular Formula
C27H23FN2O2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)CNC5=CC(=CC=C5)F
InChI
InChI=1S/C27H23FN2O2/c1-2-27(20-14-12-19(13-15-20)18-29-22-8-5-7-21(28)17-22)26(31)24-10-6-16-30(24)23-9-3-4-11-25(23)32-27/h3-17,29H,2,18H2,1H3
InChIKey
IBPBIJYTXQTRFZ-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-[(3-fluoroanilino)methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.17435 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18163 206.8
[M+Na]+ 449.16357 215.1
[M-H]- 425.16707 217.8
[M+NH4]+ 444.20817 218.7
[M+K]+ 465.13751 211.9
[M+H-H2O]+ 409.17161 196.8
[M+HCOO]- 471.17255 224.5
[M+CH3COO]- 485.18820 215.8
[M+Na-2H]- 447.14902 209.1
[M]+ 426.17380 205.2
[M]- 426.17490 205.2
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.