PubChemLite - Tc-ccdv (C32H60N3O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C32H60N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-41(37)29-38-30(28-40-41)27-35-25-24-31(33)34-32(35)36/h24-25,30H,2-23,26-29H2,1H3,(H2,33,34,36)/t30-,41?/m0/s1

InChIKey

QIJGZUNTIKDFEU-NABFJGANSA-N

Compound name

4-amino-1-[[(5S)-2-oxo-2-tetracosoxy-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]+	598.43434	260.1
[M+Na]+	620.41628	257.5
[M-H]-	596.41978	259.2
[M+NH4]+	615.46088	258.9
[M+K]+	636.39022	253.9
[M+H-H2O]+	580.42432	244.6
[M+HCOO]-	642.42526	275.8
[M+CH3COO]-	656.44091	264.9
[M+Na-2H]-	618.40173	252.2
[M]+	597.42651	269.3
[M]-	597.42761	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.43434

260.1

[M+Na]+

620.41628

257.5

[M-H]-

596.41978

259.2

[M+NH4]+

615.46088

258.9

[M+K]+

636.39022

253.9

[M+H-H2O]+

580.42432

244.6

[M+HCOO]-

642.42526

275.8

[M+CH3COO]-

656.44091

264.9

[M+Na-2H]-

618.40173

252.2

[M]+

597.42651

269.3

[M]-

597.42761

269.3

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

Tc-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe