PubChemLite - Dtxsid901376237 (C27H43NO4)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)(C)C1=CC2=C(C3CCCCC(C3O2)O)C(=C1)OCC(=O)N(CC)CC

InChI

InChI=1S/C27H43NO4/c1-6-9-12-15-27(4,5)19-16-22(31-18-24(30)28(7-2)8-3)25-20-13-10-11-14-21(29)26(20)32-23(25)17-19/h16-17,20-21,26,29H,6-15,18H2,1-5H3

InChIKey

FPDLSDZENZWELZ-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-[[6-hydroxy-3-(2-methylheptan-2-yl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1]benzofuran-1-yl]oxy]acetamide

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]+	446.32648	212.6
[M+Na]+	468.30842	213.2
[M-H]-	444.31192	217.9
[M+NH4]+	463.35302	223.6
[M+K]+	484.28236	214.9
[M+H-H2O]+	428.31646	207.1
[M+HCOO]-	490.31740	224.2
[M+CH3COO]-	504.33305	238.1
[M+Na-2H]-	466.29387	209.7
[M]+	445.31865	214.0
[M]-	445.31975	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.32648

212.6

[M+Na]+

468.30842

213.2

[M-H]-

444.31192

217.9

[M+NH4]+

463.35302

223.6

[M+K]+

484.28236

214.9

[M+H-H2O]+

428.31646

207.1

[M+HCOO]-

490.31740

224.2

[M+CH3COO]-

504.33305

238.1

[M+Na-2H]-

466.29387

209.7

[M]+

445.31865

214.0

[M]-

445.31975

214.0

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

Dtxsid901376237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe