CID 499303

Nsc669254

Structural Information

Molecular Formula
C28H52ClN3O12P2
SMILES
CCCCCCCCCCCCCCCCOCC(CCl)OP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C28H52ClN3O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-40-20-22(19-29)43-46(38,39)44-45(36,37)41-21-23-25(33)26(34)27(42-23)32-17-16-24(30)31-28(32)35/h16-17,22-23,25-27,33-34H,2-15,18-21H2,1H3,(H,36,37)(H,38,39)(H2,30,31,35)/t22?,23-,25-,26-,27-/m0/s1
InChIKey
NKASHFOXPIXFGC-HCLSSUTLSA-N
Compound name
[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1-chloro-3-hexadecoxypropan-2-yl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2715 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.27878 244.1
[M+Na]+ 742.26072 250.4
[M-H]- 718.26422 245.3
[M+NH4]+ 737.30532 248.0
[M+K]+ 758.23466 240.7
[M+H-H2O]+ 702.26876 228.9
[M+HCOO]- 764.26970 263.1
[M+CH3COO]- 778.28535 273.7
[M+Na-2H]- 740.24617 223.8
[M]+ 719.27095 243.4
[M]- 719.27205 243.4
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.