CID 131822678

Cdp-dg(22:5(7z,10z,13z,16z,19z)/18:0)

Structural Information

Molecular Formula
C52H87N3O15P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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/C52H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,25,27,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,19-17-,22-21-,27-25-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
ZJLTWLAOIXPQQG-WQWPJLNUSA-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-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1055.5613 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5686 320.0
[M+Na]+ 1078.5505 325.1
[M-H]- 1054.5540 321.7
[M+NH4]+ 1073.5951 330.1
[M+K]+ 1094.5245 322.1
[M+H-H2O]+ 1038.5586 303.7
[M+HCOO]- 1100.5595 329.2
[M+CH3COO]- 1114.5752 331.6
[M+Na-2H]- 1076.5360 321.8
[M]+ 1055.5608 324.4
[M]- 1055.5618 324.4
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.