PubChemLite - Dc-ccdv (C30H56N3O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C30H56N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-39(35)27-36-28(26-38-39)25-33-23-22-29(31)32-30(33)34/h22-23,28H,2-21,24-27H2,1H3,(H2,31,32,34)/t28-,39?/m0/s1

InChIKey

UNRLBTXJBFTQGE-RUITYDCOSA-N

Compound name

4-amino-1-[[(5S)-2-docosoxy-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]+	570.40303	251.8
[M+Na]+	592.38497	250.1
[M-H]-	568.38847	251.4
[M+NH4]+	587.42957	251.9
[M+K]+	608.35891	247.0
[M+H-H2O]+	552.39301	236.7
[M+HCOO]-	614.39395	268.2
[M+CH3COO]-	628.40960	259.2
[M+Na-2H]-	590.37042	244.9
[M]+	569.39520	260.4
[M]-	569.39630	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.40303

251.8

[M+Na]+

592.38497

250.1

[M-H]-

568.38847

251.4

[M+NH4]+

587.42957

251.9

[M+K]+

608.35891

247.0

[M+H-H2O]+

552.39301

236.7

[M+HCOO]-

614.39395

268.2

[M+CH3COO]-

628.40960

259.2

[M+Na-2H]-

590.37042

244.9

[M]+

569.39520

260.4

[M]-

569.39630

260.4

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

Dc-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe