CID 3072807

6,11-dihydro-n-(2,6-diisopropylphenyl)-2-methyl-dibenz(b,e)oxepin-11-carboxamide

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2C(=O)NC4=C(C=CC=C4C(C)C)C(C)C

InChI

InChI=1S/C28H31NO2/c1-17(2)21-11-8-12-22(18(3)4)27(21)29-28(30)26-23-10-7-6-9-20(23)16-31-25-14-13-19(5)15-24(25)26/h6-15,17-18,26H,16H2,1-5H3,(H,29,30)

InChIKey

YWSSYWJZXZVLJS-UHFFFAOYSA-N

Compound name

N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 413.23547 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	414.24275	204.0
[M+Na]+	436.22469	208.4
[M-H]-	412.22819	213.6
[M+NH4]+	431.26929	214.5
[M+K]+	452.19863	209.2
[M+H-H2O]+	396.23273	197.1
[M+HCOO]-	458.23367	218.9
[M+CH3COO]-	472.24932	212.3
[M+Na-2H]-	434.21014	203.6
[M]+	413.23492	202.9
[M]-	413.23602	202.9

Literature stripe

Patent stripe