CID 131822951

Cdp-dg(i-20:0/18:2(9z,11z))

Structural Information

Molecular Formula
C50H89N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(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/C50H89N3O15P2/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-46(55)66-42(38-63-45(54)34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-41(2)3)39-64-69(59,60)68-70(61,62)65-40-43-47(56)48(57)49(67-43)53-37-36-44(51)52-50(53)58/h9-12,36-37,41-43,47-49,56-57H,4-8,13-35,38-40H2,1-3H3,(H,59,60)(H,61,62)(H2,51,52,58)/b10-9-,12-11-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
DGMCFSNPTQYXII-MMHARNKOSA-N
Compound name
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1033.5769 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5842 319.3
[M+Na]+ 1056.5661 323.5
[M-H]- 1032.5696 320.6
[M+NH4]+ 1051.6107 330.0
[M+K]+ 1072.5401 321.5
[M+H-H2O]+ 1016.5742 303.5
[M+HCOO]- 1078.5751 324.3
[M+CH3COO]- 1092.5908 330.0
[M+Na-2H]- 1054.5516 320.9
[M]+ 1033.5764 324.3
[M]- 1033.5774 324.3
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.