CID 10099039

Hdp-pme-5fc

Structural Information

Molecular Formula
C26H49FN3O6P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCN1C=C(C(=NC1=O)N)F)O
InChI
InChI=1S/C26H49FN3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19-16-20-36-37(32,33)23-35-21-17-30-22-24(27)25(28)29-26(30)31/h22H,2-21,23H2,1H3,(H,32,33)(H2,28,29,31)
InChIKey
PMLUJYYOEYFZDD-UHFFFAOYSA-N
Compound name
2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

549.3343 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.34158 239.8
[M+Na]+ 572.32352 229.9
[M-H]- 548.32702 214.1
[M+NH4]+ 567.36812 222.4
[M+K]+ 588.29746 235.6
[M+H-H2O]+ 532.33156 225.4
[M+HCOO]- 594.33250 239.5
[M+CH3COO]- 608.34815 253.3
[M+Na-2H]- 570.30897 233.7
[M]+ 549.33375 217.0
[M]- 549.33485 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe