PubChemLite - Hdp-ppen-t (C29H53N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H53N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-36-23-20-24-37-38(34,35)25-19-16-17-21-31-26-27(2)28(32)30-29(31)33/h16-17,26H,3-15,18-25H2,1-2H3,(H,34,35)(H,30,32,33)/b17-16-

InChIKey

ZKGUXGLPOJLTEM-MSUUIHNZSA-N

Compound name

3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]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]+	557.37142	245.5
[M+Na]+	579.35336	229.5
[M-H]-	555.35686	213.2
[M+NH4]+	574.39796	223.4
[M+K]+	595.32730	239.2
[M+H-H2O]+	539.36140	232.4
[M+HCOO]-	601.36234	242.0
[M+CH3COO]-	615.37799	250.3
[M+Na-2H]-	577.33881	238.5
[M]+	556.36359	220.5
[M]-	556.36469	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.37142

245.5

[M+Na]+

579.35336

229.5

[M-H]-

555.35686

213.2

[M+NH4]+

574.39796

223.4

[M+K]+

595.32730

239.2

[M+H-H2O]+

539.36140

232.4

[M+HCOO]-

601.36234

242.0

[M+CH3COO]-

615.37799

250.3

[M+Na-2H]-

577.33881

238.5

[M]+

556.36359

220.5

[M]-

556.36469

220.5

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

Hdp-ppen-t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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