CID 53477925

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

Structural Information

Molecular Formula
C48H85N3O15P2
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)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,20-18-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
SNJNNEXFHIDAJU-CZNRBNPHSA-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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
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 313.5
[M+Na]+ 1028.5348 317.5
[M-H]- 1004.5383 314.2
[M+NH4]+ 1023.5794 322.6
[M+K]+ 1044.5088 314.2
[M+H-H2O]+ 988.54286 297.2
[M+HCOO]- 1050.5438 321.7
[M+CH3COO]- 1064.5595 324.7
[M+Na-2H]- 1026.5203 315.1
[M]+ 1005.5451 317.3
[M]- 1005.5461 317.3
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.