CID 3072806

Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-n-(2,6-diethylphenyl)-2-methyl-

Structural Information

Molecular Formula
C26H27NO2
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)C
InChI
InChI=1S/C26H27NO2/c1-4-18-10-8-11-19(5-2)25(18)27-26(28)24-21-12-7-6-9-20(21)16-29-23-14-13-17(3)15-22(23)24/h6-15,24H,4-5,16H2,1-3H3,(H,27,28)
InChIKey
GTWIRNCSQWSZJZ-UHFFFAOYSA-N
Compound name
N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

385.2042 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21148 196.9
[M+Na]+ 408.19342 202.7
[M-H]- 384.19692 206.7
[M+NH4]+ 403.23802 208.6
[M+K]+ 424.16736 202.5
[M+H-H2O]+ 368.20146 189.8
[M+HCOO]- 430.20240 214.3
[M+CH3COO]- 444.21805 206.2
[M+Na-2H]- 406.17887 199.4
[M]+ 385.20365 196.2
[M]- 385.20475 196.2
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