CID 131822606

Cdp-dg(16:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H83N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C50H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)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/h11,13,17-18,20-21,24,26,30,32,37-38,42-43,47-49,56-57H,3-10,12,14-16,19,22-23,25,27-29,31,33-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,18-17-,21-20-,26-24-,32-30-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
KNGMBZPISHXAJU-LZLHQXFYSA-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-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1027.5299 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.5372 314.2
[M+Na]+ 1050.5191 319.6
[M-H]- 1026.5226 316.6
[M+NH4]+ 1045.5637 324.3
[M+K]+ 1066.4931 315.8
[M+H-H2O]+ 1010.5272 298.0
[M+HCOO]- 1072.5281 324.1
[M+CH3COO]- 1086.5438 326.8
[M+Na-2H]- 1048.5046 315.5
[M]+ 1027.5294 318.0
[M]- 1027.5304 318.0
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.