CID 131822966

Cdp-dg(i-20:0/i-22:0)

Structural Information

Molecular Formula
C54H101N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(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/C54H101N3O15P2/c1-44(2)35-31-27-23-19-15-11-7-5-6-8-14-18-22-26-30-34-38-50(59)70-46(41-67-49(58)37-33-29-25-21-17-13-10-9-12-16-20-24-28-32-36-45(3)4)42-68-73(63,64)72-74(65,66)69-43-47-51(60)52(61)53(71-47)57-40-39-48(55)56-54(57)62/h39-40,44-47,51-53,60-61H,5-38,41-43H2,1-4H3,(H,63,64)(H,65,66)(H2,55,56,62)/t46-,47-,51+,52?,53-/m1/s1
InChIKey
UGJHXZHRSIAESZ-FGLQMSNVSA-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-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1093.6708 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6781 325.8
[M+Na]+ 1116.6600 325.6
[M+NH4]+ 1111.7046 331.9
[M+K]+ 1132.6340 329.9
[M-H]- 1092.6635 321.2
[M+Na-2H]- 1114.6455 340.5
[M]+ 1093.6703 326.1
[M]- 1093.6713 326.1
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.