CID 131822771

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

Structural Information

Molecular Formula
C51H91N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)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/C51H91N3O15P2/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-30-33-36-47(56)67-43(39-64-46(55)35-32-29-26-23-20-17-15-14-16-19-22-25-28-31-34-42(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
KUSVXRGVLPDWDU-RGFPJOAESA-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-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 322.3
[M+Na]+ 1070.5817 326.3
[M-H]- 1046.5852 323.2
[M+NH4]+ 1065.6263 332.9
[M+K]+ 1086.5557 324.7
[M+H-H2O]+ 1030.5898 306.4
[M+HCOO]- 1092.5907 326.9
[M+CH3COO]- 1106.6064 332.3
[M+Na-2H]- 1068.5672 324.0
[M]+ 1047.5920 327.5
[M]- 1047.5930 327.5
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.