CID 1129900

Brn 4827823

Structural Information

Molecular Formula
C24H31N3O3
SMILES
CCN(CC)CCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C24H31N3O3/c1-4-26(5-2)16-15-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(17-22(19)27)25-24(29)30-6-3/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3,(H,25,29)
InChIKey
AFIYKNJKFJVVGS-UHFFFAOYSA-N
Compound name
ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

409.23654 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.24382 198.5
[M+Na]+ 432.22576 206.7
[M+NH4]+ 427.27036 203.8
[M+K]+ 448.19970 201.4
[M-H]- 408.22926 200.7
[M+Na-2H]- 430.21121 201.4
[M]+ 409.23599 200.1
[M]- 409.23709 200.1
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

patents stripe