CID 131822657

Cdp-dg(20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C54H81N3O15P2
SMILES
CCCCC/C=C\C/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-50(59)70-46(43-67-49(58)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)44-68-73(63,64)72-74(65,66)69-45-47-51(60)52(61)53(71-47)57-42-41-48(55)56-54(57)62/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,41-42,46-47,51-53,60-61H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-40,43-45H2,1-2H3,(H,63,64)(H,65,66)(H2,55,56,62)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t46-,47-,51+,52?,53-/m1/s1
InChIKey
ZAAHGCPAOSJZOW-HMQWIVSESA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (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

1073.5143 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.5216 318.6
[M+Na]+ 1096.5035 326.3
[M-H]- 1072.5070 323.6
[M+NH4]+ 1091.5481 330.3
[M+K]+ 1112.4775 321.7
[M+H-H2O]+ 1056.5116 302.5
[M+HCOO]- 1118.5125 331.1
[M+CH3COO]- 1132.5282 331.9
[M+Na-2H]- 1094.4890 318.3
[M]+ 1073.5138 322.6
[M]- 1073.5148 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.