PubChemLite - Ode-cdv (C28H54N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C28H54N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33/h18-19,26,32H,2-17,20-25H2,1H3,(H,34,35)(H2,29,30,33)/t26-/m0/s1

InChIKey

BLYNHZVAZVOTGV-SANMLTNESA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)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]+	576.37721	228.1
[M+Na]+	598.35915	234.8
[M-H]-	574.36265	220.7
[M+NH4]+	593.40375	228.1
[M+K]+	614.33309	226.7
[M+H-H2O]+	558.36719	233.2
[M+HCOO]-	620.36813	240.8
[M+CH3COO]-	634.38378	255.7
[M+Na-2H]-	596.34460	211.6
[M]+	575.36938	223.3
[M]-	575.37048	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.37721

228.1

[M+Na]+

598.35915

234.8

[M-H]-

574.36265

220.7

[M+NH4]+

593.40375

228.1

[M+K]+

614.33309

226.7

[M+H-H2O]+

558.36719

233.2

[M+HCOO]-

620.36813

240.8

[M+CH3COO]-

634.38378

255.7

[M+Na-2H]-

596.34460

211.6

[M]+

575.36938

223.3

[M]-

575.37048

223.3

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

Ode-cdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe