CID 131822812

Cdp-dg(i-12:0/a-25:0)

Structural Information

Molecular Formula
C49H91N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C49H91N3O15P2/c1-5-40(4)31-27-23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-29-33-45(54)65-41(36-62-44(53)32-28-24-21-20-22-26-30-39(2)3)37-63-68(58,59)67-69(60,61)64-38-42-46(55)47(56)48(66-42)52-35-34-43(50)51-49(52)57/h34-35,39-42,46-48,55-56H,5-33,36-38H2,1-4H3,(H,58,59)(H,60,61)(H2,50,51,57)/t40?,41-,42-,46+,47?,48-/m1/s1
InChIKey
PZKSILFRARKAKH-ZHIQHEIOSA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1023.5925 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.5998 308.0
[M+Na]+ 1046.5817 310.5
[M-H]- 1022.5852 308.0
[M+NH4]+ 1041.6263 331.6
[M+K]+ 1062.5557 299.0
[M+H-H2O]+ 1006.5898 290.2
[M+HCOO]- 1068.5907 321.3
[M+CH3COO]- 1082.6064 329.9
[M+Na-2H]- 1044.5672 321.3
[M]+ 1023.5920 311.2
[M]- 1023.5930 311.2
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.