CID 131822691

Cdp-dg(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z))

Structural Information

Molecular Formula
C52H81N3O15P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=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/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)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/h5,7,11-14,17-19,21-23,25,27,31,33,39-40,44-45,49-51,58-59H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
XHCODDZKWSLERD-QBEHEROOSA-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,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1049.5143 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.5216 315.5
[M+Na]+ 1072.5035 322.4
[M-H]- 1048.5070 319.6
[M+NH4]+ 1067.5481 326.5
[M+K]+ 1088.4775 317.9
[M+H-H2O]+ 1032.5116 299.4
[M+HCOO]- 1094.5125 327.1
[M+CH3COO]- 1108.5282 328.9
[M+Na-2H]- 1070.4890 315.9
[M]+ 1049.5138 319.3
[M]- 1049.5148 319.3
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.