CID 968922

134068-39-6

Structural Information

Molecular Formula
C25H31N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNC4CCCCC4)C=C1
InChI
InChI=1S/C25H31N3O3/c1-2-31-25(30)27-21-15-14-19-13-12-18-8-6-7-11-22(18)28(23(19)16-21)24(29)17-26-20-9-4-3-5-10-20/h6-8,11,14-16,20,26H,2-5,9-10,12-13,17H2,1H3,(H,27,30)
InChIKey
PNPWETXXVVZPMS-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(cyclohexylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

421.23654 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.24382 201.1
[M+Na]+ 444.22576 201.7
[M-H]- 420.22926 207.2
[M+NH4]+ 439.27036 210.0
[M+K]+ 460.19970 201.8
[M+H-H2O]+ 404.23380 191.9
[M+HCOO]- 466.23474 214.9
[M+CH3COO]- 480.25039 207.2
[M+Na-2H]- 442.21121 202.4
[M]+ 421.23599 194.7
[M]- 421.23709 194.7
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