CID 131822706

Cdp-dg(18:2(9z,11z)/a-21:0)

Structural Information

Molecular Formula
C51H91N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C51H91N3O15P2/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-46(55)64-39-43(67-47(56)36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-42(3)5-2)40-65-70(60,61)69-71(62,63)66-41-44-48(57)49(58)50(68-44)54-38-37-45(52)53-51(54)59/h10-13,37-38,42-44,48-50,57-58H,4-9,14-36,39-41H2,1-3H3,(H,60,61)(H,62,63)(H2,52,53,59)/b11-10-,13-12-/t42?,43-,44-,48+,49?,50-/m1/s1
InChIKey
NBDKMEJRAARVCN-RGFPJOAESA-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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1047.5925 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5998 314.1
[M+Na]+ 1070.5817 315.1
[M+NH4]+ 1065.6263 319.6
[M+K]+ 1086.5557 318.4
[M-H]- 1046.5852 310.9
[M+Na-2H]- 1068.5672 327.2
[M]+ 1047.5920 314.9
[M]- 1047.5930 314.9
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.