CID 483473

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

Structural Information

Molecular Formula
C28H52N3O6P
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

compound 2d structure
1
Annotation Hits

5
References

14
Patents

557.3594 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.