CID 10461379

Hdp-pme-5brc

Structural Information

Molecular Formula
C26H49BrN3O6P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCN1C=C(C(=NC1=O)N)Br)O
InChI
InChI=1S/C26H49BrN3O6P/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
JHZCLSXXNVKEMU-UHFFFAOYSA-N
Compound name
2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

609.2542 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.26148 247.8
[M+Na]+ 632.24342 250.7
[M-H]- 608.24692 245.6
[M+NH4]+ 627.28802 246.2
[M+K]+ 648.21736 237.3
[M+H-H2O]+ 592.25146 239.5
[M+HCOO]- 654.25240 261.6
[M+CH3COO]- 668.26805 255.7
[M+Na-2H]- 630.22887 242.9
[M]+ 609.25365 276.7
[M]- 609.25475 276.7
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