CID 3077217

Carbamic acid, (10,11-dihydro-5-((phenylmethyl)amino)acetyl)-5h-dibenz(b,f)azepin-3-yl)-, ethyl ester

Structural Information

Molecular Formula
C26H27N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNCC4=CC=CC=C4)C=C1
InChI
InChI=1S/C26H27N3O3/c1-2-32-26(31)28-22-15-14-21-13-12-20-10-6-7-11-23(20)29(24(21)16-22)25(30)18-27-17-19-8-4-3-5-9-19/h3-11,14-16,27H,2,12-13,17-18H2,1H3,(H,28,31)
InChIKey
QXPDQORYOLFZDL-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(benzylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

429.20523 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21251 204.9
[M+Na]+ 452.19445 208.0
[M-H]- 428.19795 212.1
[M+NH4]+ 447.23905 213.7
[M+K]+ 468.16839 207.8
[M+H-H2O]+ 412.20249 195.7
[M+HCOO]- 474.20343 222.4
[M+CH3COO]- 488.21908 212.0
[M+Na-2H]- 450.17990 208.3
[M]+ 429.20468 202.8
[M]- 429.20578 202.8
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

patents stripe