PubChemLite - 4-amino-1-[[(5s)-2-(2-octadecoxyethoxy)-2-oxo-1,4,2$l^{5}-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one (C28H52N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C28H52N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-34-21-22-36-38(33)25-35-26(24-37-38)23-31-19-18-27(29)30-28(31)32/h18-19,26H,2-17,20-25H2,1H3,(H2,29,30,32)/t26-,38?/m0/s1

InChIKey

XFEMWIUWAKCBPD-MQCYKSAASA-N

Compound name

4-amino-1-[[(5S)-2-(2-octadecoxyethoxy)-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]+	558.36668	244.7
[M+Na]+	580.34862	243.7
[M-H]-	556.35212	244.8
[M+NH4]+	575.39322	245.2
[M+K]+	596.32256	241.7
[M+H-H2O]+	540.35666	229.8
[M+HCOO]-	602.35760	262.0
[M+CH3COO]-	616.37325	255.6
[M+Na-2H]-	578.33407	239.2
[M]+	557.35885	254.0
[M]-	557.35995	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.36668

244.7

[M+Na]+

580.34862

243.7

[M-H]-

556.35212

244.8

[M+NH4]+

575.39322

245.2

[M+K]+

596.32256

241.7

[M+H-H2O]+

540.35666

229.8

[M+HCOO]-

602.35760

262.0

[M+CH3COO]-

616.37325

255.6

[M+Na-2H]-

578.33407

239.2

[M]+

557.35885

254.0

[M]-

557.35995

254.0

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

4-amino-1-[[(5s)-2-(2-octadecoxyethoxy)-2-oxo-1,4,2$l^{5}-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe