CID 131822788

Cdp-dg(a-21:0/i-24:0)

Structural Information

Molecular Formula
C57H107N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C57H107N3O15P2/c1-5-48(4)39-35-31-27-23-19-15-12-13-16-20-24-28-32-36-40-52(61)70-44-49(73-53(62)41-37-33-29-25-21-17-11-9-7-6-8-10-14-18-22-26-30-34-38-47(2)3)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t48?,49-,50-,54+,55?,56-/m1/s1
InChIKey
WBLDVHGGOBLKSO-QIAJSQKCSA-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-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1135.7178 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.7251 334.2
[M+Na]+ 1158.7070 333.7
[M+NH4]+ 1153.7516 340.2
[M+K]+ 1174.6810 338.6
[M-H]- 1134.7105 328.7
[M+Na-2H]- 1156.6925 349.9
[M]+ 1135.7173 334.3
[M]- 1135.7183 334.3
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.