CID 131822912

Cdp-dg(i-17:0/i-21:0)

Structural Information

Molecular Formula
C50H93N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(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/C50H93N3O15P2/c1-40(2)31-27-23-19-15-11-8-6-5-7-9-13-18-22-26-30-34-46(55)66-42(37-63-45(54)33-29-25-21-17-14-10-12-16-20-24-28-32-41(3)4)38-64-69(59,60)68-70(61,62)65-39-43-47(56)48(57)49(67-43)53-36-35-44(51)52-50(53)58/h35-36,40-43,47-49,56-57H,5-34,37-39H2,1-4H3,(H,59,60)(H,61,62)(H2,51,52,58)/t42-,43-,47+,48?,49-/m1/s1
InChIKey
HXGBNVKEXBBMCW-HKRBFXDCSA-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-(15-methylhexadecanoyloxy)propan-2-yl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1037.6082 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.6155 311.0
[M+Na]+ 1060.5974 313.5
[M-H]- 1036.6009 324.1
[M+NH4]+ 1055.6420 334.5
[M+K]+ 1076.5714 301.9
[M+H-H2O]+ 1020.6055 293.1
[M+HCOO]- 1082.6064 323.9
[M+CH3COO]- 1096.6221 332.2
[M+Na-2H]- 1058.5829 324.3
[M]+ 1037.6077 314.2
[M]- 1037.6087 314.2
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.