PubChemLite - 6,11-dihydro-n-(2,6-diisopropylphenyl)-2-trifluoromethyl-dibenz(b,e)oxepin-11-carboxamide (C28H28F3NO2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C28H28F3NO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)32-27(33)25-22-9-6-5-8-18(22)15-34-24-13-12-19(14-23(24)25)28(29,30)31/h5-14,16-17,25H,15H2,1-4H3,(H,32,33)

InChIKey

DICGWXUOYQBIMK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

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]+	468.21448	209.4
[M+Na]+	490.19642	217.8
[M+NH4]+	485.24102	213.7
[M+K]+	506.17036	212.5
[M-H]-	466.19992	210.7
[M+Na-2H]-	488.18187	211.9
[M]+	467.20665	210.9
[M]-	467.20775	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21448

209.4

[M+Na]+

490.19642

217.8

[M+NH4]+

485.24102

213.7

[M+K]+

506.17036

212.5

[M-H]-

466.19992

210.7

[M+Na-2H]-

488.18187

211.9

[M]+

467.20665

210.9

[M]-

467.20775

210.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe