PubChemLite - Odp-ccdv (C29H54N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C29H54N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-22-18-23-37-39(34)26-36-27(25-38-39)24-32-20-19-28(30)31-29(32)33/h19-20,27H,2-18,21-26H2,1H3,(H2,30,31,33)/t27-,39?/m0/s1

InChIKey

XQYSDDMNXYISAW-AMMNVMIRSA-N

Compound name

4-amino-1-[[(5S)-2-(3-octadecoxypropoxy)-2-oxo-1,4,2lambda5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one

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]+	572.38228	248.9
[M+Na]+	594.36422	247.4
[M-H]-	570.36772	248.7
[M+NH4]+	589.40882	248.8
[M+K]+	610.33816	245.2
[M+H-H2O]+	554.37226	233.8
[M+HCOO]-	616.37320	265.9
[M+CH3COO]-	630.38885	258.4
[M+Na-2H]-	592.34967	242.9
[M]+	571.37445	258.5
[M]-	571.37555	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.38228

248.9

[M+Na]+

594.36422

247.4

[M-H]-

570.36772

248.7

[M+NH4]+

589.40882

248.8

[M+K]+

610.33816

245.2

[M+H-H2O]+

554.37226

233.8

[M+HCOO]-

616.37320

265.9

[M+CH3COO]-

630.38885

258.4

[M+Na-2H]-

592.34967

242.9

[M]+

571.37445

258.5

[M]-

571.37555

258.5

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

Odp-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe