CID 131822648

Cdp-dg(20:4(5z,8z,11z,14z)/18:2(9z,12z))

Structural Information

Molecular Formula
C50H81N3O15P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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/C50H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21-23,27,29,37-38,42-43,47-49,56-57H,3-10,15-16,20,24-26,28,30-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
MJXZJJAKJAQBJB-XWDQKCEOSA-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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1025.5143 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.5216 312.6
[M+Na]+ 1048.5035 318.6
[M-H]- 1024.5070 315.8
[M+NH4]+ 1043.5481 323.0
[M+K]+ 1064.4775 314.3
[M+H-H2O]+ 1008.5116 296.5
[M+HCOO]- 1070.5125 323.4
[M+CH3COO]- 1084.5282 326.0
[M+Na-2H]- 1046.4890 313.6
[M]+ 1025.5138 316.2
[M]- 1025.5148 316.2
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.