PubChemLite - Hdp-ppen-u (C28H51N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CC/C=C\CN1C=CC(=O)NC1=O)O

InChI

InChI=1S/C28H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-24-19-25-36-37(33,34)26-18-15-16-21-30-22-20-27(31)29-28(30)32/h15-16,20,22H,2-14,17-19,21,23-26H2,1H3,(H,33,34)(H,29,31,32)/b16-15-

InChIKey

XRZNUQNKXMDOFD-NXVVXOECSA-N

Compound name

[(Z)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]-(3-hexadecoxypropoxy)phosphinic acid

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]+	543.35573	241.2
[M+Na]+	565.33767	240.9
[M-H]-	541.34117	207.7
[M+NH4]+	560.38227	217.8
[M+K]+	581.31161	234.5
[M+H-H2O]+	525.34571	227.9
[M+HCOO]-	587.34665	237.0
[M+CH3COO]-	601.36230	246.2
[M+Na-2H]-	563.32312	235.3
[M]+	542.34790	215.3
[M]-	542.34900	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.35573

241.2

[M+Na]+

565.33767

240.9

[M-H]-

541.34117

207.7

[M+NH4]+

560.38227

217.8

[M+K]+

581.31161

234.5

[M+H-H2O]+

525.34571

227.9

[M+HCOO]-

587.34665

237.0

[M+CH3COO]-

601.36230

246.2

[M+Na-2H]-

563.32312

235.3

[M]+

542.34790

215.3

[M]-

542.34900

215.3

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

Hdp-ppen-u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe