CID 131822884

Cdp-dg(i-16:0/a-25:0)

Structural Information

Molecular Formula
C53H99N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(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/C53H99N3O15P2/c1-5-44(4)35-31-27-23-19-14-12-10-8-6-7-9-11-13-15-21-25-29-33-37-49(58)69-45(40-66-48(57)36-32-28-24-20-17-16-18-22-26-30-34-43(2)3)41-67-72(62,63)71-73(64,65)68-42-46-50(59)51(60)52(70-46)56-39-38-47(54)55-53(56)61/h38-39,43-46,50-52,59-60H,5-37,40-42H2,1-4H3,(H,62,63)(H,64,65)(H2,54,55,61)/t44?,45-,46-,50+,51?,52-/m1/s1
InChIKey
TYGAISPNQOJSRU-AUASPPDOSA-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-(14-methylpentadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1079.6552 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.6625 320.0
[M+Na]+ 1102.6444 334.8
[M-H]- 1078.6479 331.8
[M+NH4]+ 1097.6890 343.4
[M+K]+ 1118.6184 310.5
[M+H-H2O]+ 1062.6525 301.9
[M+HCOO]- 1124.6534 331.6
[M+CH3COO]- 1138.6691 339.0
[M+Na-2H]- 1100.6299 333.6
[M]+ 1079.6547 323.2
[M]- 1079.6557 323.2
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.