PubChemLite - Ddp-ccdv (C23H42N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C23H42N3O6P/c1-2-3-4-5-6-7-8-9-10-11-15-29-16-12-17-31-33(28)20-30-21(19-32-33)18-26-14-13-22(24)25-23(26)27/h13-14,21H,2-12,15-20H2,1H3,(H2,24,25,27)/t21-,33?/m0/s1

InChIKey

CUXSEMAPGAUJTL-KEDGCLKXSA-N

Compound name

4-amino-1-[[(5S)-2-(3-dodecoxypropoxy)-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]+	488.28841	223.5
[M+Na]+	510.27035	224.7
[M-H]-	486.27385	224.5
[M+NH4]+	505.31495	226.9
[M+K]+	526.24429	223.7
[M+H-H2O]+	470.27839	209.5
[M+HCOO]-	532.27933	242.6
[M+CH3COO]-	546.29498	241.2
[M+Na-2H]-	508.25580	220.4
[M]+	487.28058	231.2
[M]-	487.28168	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.28841

223.5

[M+Na]+

510.27035

224.7

[M-H]-

486.27385

224.5

[M+NH4]+

505.31495

226.9

[M+K]+

526.24429

223.7

[M+H-H2O]+

470.27839

209.5

[M+HCOO]-

532.27933

242.6

[M+CH3COO]-

546.29498

241.2

[M+Na-2H]-

508.25580

220.4

[M]+

487.28058

231.2

[M]-

487.28168

231.2

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

Ddp-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe