PubChemLite - Schembl5206793 (C28H28NO5P)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CP5(=O)OCCCO5

InChI

InChI=1S/C28H28NO5P/c1-20-3-7-22(8-4-20)23-9-12-27-25(17-23)18-24(13-16-32-27)28(30)29-26-10-5-21(6-11-26)19-35(31)33-14-2-15-34-35/h3-12,17-18H,2,13-16,19H2,1H3,(H,29,30)

InChIKey

CXIMOPHHPLDKCQ-UHFFFAOYSA-N

Compound name

7-(4-methylphenyl)-N-[4-[(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-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]+	490.17778	224.9
[M+Na]+	512.15972	227.4
[M-H]-	488.16322	238.1
[M+NH4]+	507.20432	229.3
[M+K]+	528.13366	230.9
[M+H-H2O]+	472.16776	212.4
[M+HCOO]-	534.16870	243.0
[M+CH3COO]-	548.18435	231.2
[M+Na-2H]-	510.14517	222.9
[M]+	489.16995	221.2
[M]-	489.17105	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17778

224.9

[M+Na]+

512.15972

227.4

[M-H]-

488.16322

238.1

[M+NH4]+

507.20432

229.3

[M+K]+

528.13366

230.9

[M+H-H2O]+

472.16776

212.4

[M+HCOO]-

534.16870

243.0

[M+CH3COO]-

548.18435

231.2

[M+Na-2H]-

510.14517

222.9

[M]+

489.16995

221.2

[M]-

489.17105

221.2

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

Schembl5206793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe