CID 131822643

Cdp-dg(20:4(5z,8z,11z,14z)/16:0)

Structural Information

Molecular Formula
C48H81N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/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/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,25,27,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-24,26,28-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,18-17-,22-20-,27-25-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
FUOJZQMWQQTACW-HBJJUBSDSA-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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1001.5143 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5216 302.2
[M+Na]+ 1024.5035 304.4
[M+NH4]+ 1019.5481 307.0
[M+K]+ 1040.4775 306.5
[M-H]- 1000.5070 300.2
[M+Na-2H]- 1022.4890 313.8
[M]+ 1001.5138 303.3
[M]- 1001.5148 303.3
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.