PubChemLite - 6,11-dihydro-n-(2,6-diisopropylphenyl)-2-methoxycarbonyl-dibenz(b,e)oxepin-11-carboxamide (C29H31NO4)

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(=O)OC

InChI

InChI=1S/C29H31NO4/c1-17(2)21-11-8-12-22(18(3)4)27(21)30-28(31)26-23-10-7-6-9-20(23)16-34-25-14-13-19(15-24(25)26)29(32)33-5/h6-15,17-18,26H,16H2,1-5H3,(H,30,31)

InChIKey

CCKPSQMDQXIBOG-UHFFFAOYSA-N

Compound name

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

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]+	458.23258	212.7
[M+Na]+	480.21452	216.2
[M-H]-	456.21802	222.2
[M+NH4]+	475.25912	221.1
[M+K]+	496.18846	218.8
[M+H-H2O]+	440.22256	205.5
[M+HCOO]-	502.22350	226.8
[M+CH3COO]-	516.23915	240.8
[M+Na-2H]-	478.19997	211.1
[M]+	457.22475	213.3
[M]-	457.22585	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23258

212.7

[M+Na]+

480.21452

216.2

[M-H]-

456.21802

222.2

[M+NH4]+

475.25912

221.1

[M+K]+

496.18846

218.8

[M+H-H2O]+

440.22256

205.5

[M+HCOO]-

502.22350

226.8

[M+CH3COO]-

516.23915

240.8

[M+Na-2H]-

478.19997

211.1

[M]+

457.22475

213.3

[M]-

457.22585

213.3

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-methoxycarbonyl-dibenz(b,e)oxepin-11-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe