CID 1129893

78816-53-2

Structural Information

Molecular Formula
C24H29N3O3
SMILES
COC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN4CCCCC4)C=C1
InChI
InChI=1S/C24H29N3O3/c1-30-24(29)25-20-12-11-19-10-9-18-7-3-4-8-21(18)27(22(19)17-20)23(28)13-16-26-14-5-2-6-15-26/h3-4,7-8,11-12,17H,2,5-6,9-10,13-16H2,1H3,(H,25,29)
InChIKey
YKYOIFYOKHOTFI-UHFFFAOYSA-N
Compound name
methyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2209 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.22818 198.3
[M+Na]+ 430.21012 200.3
[M-H]- 406.21362 203.3
[M+NH4]+ 425.25472 206.7
[M+K]+ 446.18406 199.8
[M+H-H2O]+ 390.21816 188.1
[M+HCOO]- 452.21910 210.1
[M+CH3COO]- 466.23475 204.5
[M+Na-2H]- 428.19557 199.4
[M]+ 407.22035 192.6
[M]- 407.22145 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.