CID 131822915

Cdp-dg(i-18:0/18:2(9z,11z))

Structural Information

Molecular Formula
C48H85N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)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/C48H85N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-30-33-44(53)64-40(36-61-43(52)32-29-26-23-20-17-15-14-16-19-22-25-28-31-39(2)3)37-62-67(57,58)66-68(59,60)63-38-41-45(54)46(55)47(65-41)51-35-34-42(49)50-48(51)56/h9-12,34-35,39-41,45-47,54-55H,4-8,13-33,36-38H2,1-3H3,(H,57,58)(H,59,60)(H2,49,50,56)/b10-9-,12-11-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
IDDGUAZFGGZQPH-VKDWSAOJSA-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-(16-methylheptadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1005.5456 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.5529 302.9
[M+Na]+ 1028.5348 317.9
[M-H]- 1004.5383 315.4
[M+NH4]+ 1023.5794 324.0
[M+K]+ 1044.5088 294.2
[M+H-H2O]+ 988.54286 285.2
[M+HCOO]- 1050.5438 319.2
[M+CH3COO]- 1064.5595 325.3
[M+Na-2H]- 1026.5203 314.7
[M]+ 1005.5451 303.8
[M]- 1005.5461 303.8
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.