CID 131822626

Cdp-dg(18:2(9z,12z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C48H79N3O15P2
SMILES
CCCCC/C=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)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,24,26,35-36,40-41,45-47,54-55H,3-10,15-16,21-23,25,27-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,14-12-,19-17-,20-18-,26-24-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
BWEYUXLGZFOELI-GIKSUYSZSA-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

999.49866 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5059 308.3
[M+Na]+ 1022.4879 314.1
[M-H]- 998.49138 311.4
[M+NH4]+ 1017.5325 318.4
[M+K]+ 1038.4618 309.4
[M+H-H2O]+ 982.49592 292.2
[M+HCOO]- 1044.4969 319.0
[M+CH3COO]- 1058.5125 322.1
[M+Na-2H]- 1020.4733 309.2
[M]+ 999.49811 311.5
[M]- 999.49921 311.5
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.