PubChemLite - 131007-47-1 (C27H34NO5PS)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CC1=CC=C(C=C1)NC(=O)C2C3=C(C=C(C=C3)C4CCCCC4)C(=O)CS2)OCC

InChI

InChI=1S/C27H34NO5PS/c1-3-32-34(31,33-4-2)17-19-10-13-22(14-11-19)28-27(30)26-23-15-12-21(20-8-6-5-7-9-20)16-24(23)25(29)18-35-26/h10-16,20,26H,3-9,17-18H2,1-2H3,(H,28,30)

InChIKey

VEMOIQYSSIOEIL-UHFFFAOYSA-N

Compound name

6-cyclohexyl-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-oxo-1H-isothiochromene-1-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]+	516.19678	217.7
[M+Na]+	538.17872	217.5
[M-H]-	514.18222	223.9
[M+NH4]+	533.22332	224.2
[M+K]+	554.15266	213.5
[M+H-H2O]+	498.18676	205.0
[M+HCOO]-	560.18770	231.7
[M+CH3COO]-	574.20335	245.1
[M+Na-2H]-	536.16417	213.5
[M]+	515.18895	217.5
[M]-	515.19005	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.19678

217.7

[M+Na]+

538.17872

217.5

[M-H]-

514.18222

223.9

[M+NH4]+

533.22332

224.2

[M+K]+

554.15266

213.5

[M+H-H2O]+

498.18676

205.0

[M+HCOO]-

560.18770

231.7

[M+CH3COO]-

574.20335

245.1

[M+Na-2H]-

536.16417

213.5

[M]+

515.18895

217.5

[M]-

515.19005

217.5

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

131007-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe