CID 53477928

Cdp-dg(18:0/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C52H91N3O15P2
SMILES
CCCCCCCCCCCCCCCCCC(=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/C52H91N3O15P2/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/h11,13,17,19,21-22,39-40,44-45,49-51,58-59H,3-10,12,14-16,18,20,23-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b13-11-,19-17-,22-21-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
PFGGIXKNVYJBDI-XAHPEYRFSA-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-octadecanoyloxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1059.5925 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.5998 323.5
[M+Na]+ 1082.5817 327.4
[M-H]- 1058.5852 323.5
[M+NH4]+ 1077.6263 332.9
[M+K]+ 1098.5557 325.3
[M+H-H2O]+ 1042.5898 307.0
[M+HCOO]- 1104.5907 331.0
[M+CH3COO]- 1118.6064 333.3
[M+Na-2H]- 1080.5672 325.7
[M]+ 1059.5920 328.2
[M]- 1059.5930 328.2
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.