CID 9865511

Pbox-6

Structural Information

Molecular Formula
C25H20N2O3
SMILES
CN(C)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3
InChIKey
SOIZAFVNIXAZFQ-UHFFFAOYSA-N
Compound name
(6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

7
Patents

396.1474 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15468 196.9
[M+Na]+ 419.13662 205.7
[M-H]- 395.14012 209.0
[M+NH4]+ 414.18122 209.9
[M+K]+ 435.11056 205.8
[M+H-H2O]+ 379.14466 189.5
[M+HCOO]- 441.14560 217.2
[M+CH3COO]- 455.16125 207.7
[M+Na-2H]- 417.12207 201.6
[M]+ 396.14685 200.7
[M]- 396.14795 200.7
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

patents stripe