PubChemLite - Ec-ccdv (C28H52N3O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C28H52N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-37(33)25-34-26(24-36-37)23-31-21-20-27(29)30-28(31)32/h20-21,26H,2-19,22-25H2,1H3,(H2,29,30,32)/t26-,37?/m0/s1

InChIKey

YAZIJLDIQBBIJA-XVNGORCSSA-N

Compound name

4-amino-1-[[(5S)-2-icosoxy-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]+	542.37172	243.4
[M+Na]+	564.35366	242.6
[M-H]-	540.35716	243.5
[M+NH4]+	559.39826	244.7
[M+K]+	580.32760	239.9
[M+H-H2O]+	524.36170	228.7
[M+HCOO]-	586.36264	260.6
[M+CH3COO]-	600.37829	253.5
[M+Na-2H]-	562.33911	237.5
[M]+	541.36389	251.4
[M]-	541.36499	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.37172

243.4

[M+Na]+

564.35366

242.6

[M-H]-

540.35716

243.5

[M+NH4]+

559.39826

244.7

[M+K]+

580.32760

239.9

[M+H-H2O]+

524.36170

228.7

[M+HCOO]-

586.36264

260.6

[M+CH3COO]-

600.37829

253.5

[M+Na-2H]-

562.33911

237.5

[M]+

541.36389

251.4

[M]-

541.36499

251.4

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

Ec-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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