CID 131822827

Cdp-dg(i-13:0/a-15:0)

Structural Information

Molecular Formula
C40H73N3O15P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(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/C40H73N3O15P2/c1-5-31(4)22-18-14-10-6-7-11-16-20-24-36(45)56-32(27-53-35(44)23-19-15-12-8-9-13-17-21-30(2)3)28-54-59(49,50)58-60(51,52)55-29-33-37(46)38(47)39(57-33)43-26-25-34(41)42-40(43)48/h25-26,30-33,37-39,46-47H,5-24,27-29H2,1-4H3,(H,49,50)(H,51,52)(H2,41,42,48)/t31?,32-,33-,37+,38?,39-/m1/s1
InChIKey
VGNIUSIHDYPIRF-FOFBOHEMSA-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-(11-methyldodecanoyloxy)propan-2-yl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

897.4517 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.45898 280.5
[M+Na]+ 920.44092 282.9
[M-H]- 896.44442 280.4
[M+NH4]+ 915.48552 303.8
[M+K]+ 936.41486 272.7
[M+H-H2O]+ 880.44896 263.4
[M+HCOO]- 942.44990 281.7
[M+CH3COO]- 956.46555 308.6
[M+Na-2H]- 918.42637 293.0
[M]+ 897.45115 283.5
[M]- 897.45225 283.5
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.