CID 131822620

Cdp-dg(18:2(9z,12z)/16:0)

Structural Information

Molecular Formula
C46H81N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13,17-18,33-34,38-39,43-45,52-53H,3-10,12,14-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11-,18-17-/t38-,39-,43+,44?,45-/m1/s1
InChIKey
PUOQCCZVCOVRPU-GTSRJJEASA-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-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

977.5143 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.52158 299.3
[M+Na]+ 1000.5035 300.8
[M+NH4]+ 995.54812 304.2
[M+K]+ 1016.4775 303.0
[M-H]- 976.50702 296.5
[M+Na-2H]- 998.48897 310.8
[M]+ 977.51375 300.0
[M]- 977.51485 300.0
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.