CID 131822699

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

Structural Information

Molecular Formula
C56H81N3O15P2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(60)69-45-48(72-52(61)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-75(65,66)74-76(67,68)71-47-49-53(62)54(63)55(73-49)59-44-43-50(57)58-56(59)64/h5-8,11-14,17-20,23-26,29-32,35-38,43-44,48-49,53-55,62-63H,3-4,9-10,15-16,21-22,27-28,33-34,39-42,45-47H2,1-2H3,(H,65,66)(H,67,68)(H2,57,58,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t48-,49-,53+,54?,55-/m1/s1
InChIKey
FKXJLYDEZDSJPA-ZNHGXGOTSA-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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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

1097.5143 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.5216 321.9
[M+Na]+ 1120.5035 330.4
[M-H]- 1096.5070 327.8
[M+NH4]+ 1115.5481 334.2
[M+K]+ 1136.4775 325.7
[M+H-H2O]+ 1080.5116 305.8
[M+HCOO]- 1142.5125 335.2
[M+CH3COO]- 1156.5282 334.9
[M+Na-2H]- 1118.4890 320.6
[M]+ 1097.5138 326.1
[M]- 1097.5148 326.1
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.