CID 1380480

78816-64-5

Structural Information

Molecular Formula
C23H29N3O3
SMILES
CC(C)OC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN(C)C)C=C1
InChI
InChI=1S/C23H29N3O3/c1-16(2)29-23(28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)26(21(18)15-19)22(27)13-14-25(3)4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,28)
InChIKey
TZWHYEACBSUGNR-UHFFFAOYSA-N
Compound name
propan-2-yl N-[11-[3-(dimethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

395.2209 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22818 194.4
[M+Na]+ 418.21012 197.4
[M-H]- 394.21362 200.2
[M+NH4]+ 413.25472 205.8
[M+K]+ 434.18406 200.1
[M+H-H2O]+ 378.21816 186.4
[M+HCOO]- 440.21910 211.4
[M+CH3COO]- 454.23475 232.1
[M+Na-2H]- 416.19557 195.5
[M]+ 395.22035 194.6
[M]- 395.22145 194.6
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