CID 53477944

Cdp-dg(18:1(9z)/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C52H89N3O15P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C52H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)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/h11,13,17-19,21-23,39-40,44-45,49-51,58-59H,3-10,12,14-16,20,24-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b13-11-,19-17-,22-21-,23-18-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
KTDSFHYGTNRDNM-CHNQJESLSA-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-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1057.5769 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.5842 321.7
[M+Na]+ 1080.5661 326.2
[M-H]- 1056.5696 322.6
[M+NH4]+ 1075.6107 331.5
[M+K]+ 1096.5401 323.7
[M+H-H2O]+ 1040.5742 305.3
[M+HCOO]- 1102.5751 330.0
[M+CH3COO]- 1116.5908 332.4
[M+Na-2H]- 1078.5516 323.7
[M]+ 1057.5764 326.3
[M]- 1057.5774 326.3
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.