CID 11548272

Hdp-pmec

Structural Information

Molecular Formula
C26H50N3O6P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCN1C=CC(=NC1=O)N)O
InChI
InChI=1S/C26H50N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-21-16-22-35-36(31,32)24-34-23-19-29-18-17-25(27)28-26(29)30/h17-18H,2-16,19-24H2,1H3,(H,31,32)(H2,27,28,30)
InChIKey
BFROCYLJIWSNOO-UHFFFAOYSA-N
Compound name
2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

531.34375 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.35103 236.8
[M+Na]+ 554.33297 236.2
[M-H]- 530.33647 211.5
[M+NH4]+ 549.37757 219.9
[M+K]+ 570.30691 232.1
[M+H-H2O]+ 514.34101 223.1
[M+HCOO]- 576.34195 237.4
[M+CH3COO]- 590.35760 249.5
[M+Na-2H]- 552.31842 232.0
[M]+ 531.34320 248.4
[M]- 531.34430 248.4
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