CID 11510720

Chembl225049

Structural Information

Molecular Formula
C29H25NO4
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)COC5=CC=CC=C5C(=O)C
InChI
InChI=1S/C29H25NO4/c1-3-29(28(32)25-11-8-18-30(25)24-10-5-7-13-27(24)34-29)22-16-14-21(15-17-22)19-33-26-12-6-4-9-23(26)20(2)31/h4-18H,3,19H2,1-2H3
InChIKey
XBKNQCODYLEAAU-UHFFFAOYSA-N
Compound name
6-[4-[(2-acetylphenoxy)methyl]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

451.17834 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.18562 214.4
[M+Na]+ 474.16756 221.9
[M-H]- 450.17106 226.4
[M+NH4]+ 469.21216 225.2
[M+K]+ 490.14150 220.4
[M+H-H2O]+ 434.17560 205.4
[M+HCOO]- 496.17654 230.8
[M+CH3COO]- 510.19219 223.1
[M+Na-2H]- 472.15301 214.7
[M]+ 451.17779 216.1
[M]- 451.17889 216.1
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.