CID 131822638

Cdp-dg(20:3(5z,8z,11z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C52H85N3O15P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
MBBDMIRCDRFQRC-OYXMWVCRSA-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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1053.5455 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.5528 318.4
[M+Na]+ 1076.5347 324.1
[M-H]- 1052.5382 320.9
[M+NH4]+ 1071.5793 328.8
[M+K]+ 1092.5087 320.6
[M+H-H2O]+ 1036.5428 302.2
[M+HCOO]- 1098.5437 328.4
[M+CH3COO]- 1112.5594 330.7
[M+Na-2H]- 1074.5202 319.8
[M]+ 1053.5450 322.6
[M]- 1053.5460 322.6
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.