CID 1129899

Brn 4829507

Structural Information

Molecular Formula
C24H29N3O4
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN4CCOCC4)C=C1
InChI
InChI=1S/C24H29N3O4/c1-2-31-24(29)25-20-10-9-19-8-7-18-5-3-4-6-21(18)27(22(19)17-20)23(28)11-12-26-13-15-30-16-14-26/h3-6,9-10,17H,2,7-8,11-16H2,1H3,(H,25,29)
InChIKey
ZVWHBOUJAFWVEB-UHFFFAOYSA-N
Compound name
ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

423.21582 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.22310 201.3
[M+Na]+ 446.20504 203.3
[M-H]- 422.20854 207.0
[M+NH4]+ 441.24964 207.9
[M+K]+ 462.17898 204.4
[M+H-H2O]+ 406.21308 190.8
[M+HCOO]- 468.21402 212.5
[M+CH3COO]- 482.22967 207.5
[M+Na-2H]- 444.19049 203.0
[M]+ 423.21527 197.5
[M]- 423.21637 197.5
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