CID 53477919

Cdp-dg(16:0/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C50H87N3O15P2
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)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H87N3O15P2/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/h11,13,17-18,20-21,37-38,42-43,47-49,56-57H,3-10,12,14-16,19,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,18-17-,21-20-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
PRJKJLIDAWKOGK-ISWZWBLASA-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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1031.5613 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.5686 317.6
[M+Na]+ 1054.5505 321.9
[M-H]- 1030.5540 318.4
[M+NH4]+ 1049.5951 327.1
[M+K]+ 1070.5245 319.0
[M+H-H2O]+ 1014.5586 301.3
[M+HCOO]- 1076.5595 325.9
[M+CH3COO]- 1090.5752 328.6
[M+Na-2H]- 1052.5360 319.4
[M]+ 1031.5608 321.8
[M]- 1031.5618 321.8
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.