CID 131822984

Cdp-dg(i-21:0/i-22:0)

Structural Information

Molecular Formula
C55H103N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(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/C55H103N3O15P2/c1-45(2)36-32-28-24-20-16-12-8-5-6-10-15-19-23-27-31-35-39-51(60)71-47(42-68-50(59)38-34-30-26-22-18-14-11-7-9-13-17-21-25-29-33-37-46(3)4)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t47-,48-,52+,53?,54-/m1/s1
InChIKey
TTXRKSPNLOZUSG-YBVBXHNASA-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-(19-methylicosanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1107.6864 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.6937 337.6
[M+Na]+ 1130.6756 340.2
[M-H]- 1106.6791 336.8
[M+NH4]+ 1125.7202 349.1
[M+K]+ 1146.6496 341.7
[M+H-H2O]+ 1090.6837 321.8
[M+HCOO]- 1152.6846 336.6
[M+CH3COO]- 1166.7003 343.4
[M+Na-2H]- 1128.6611 339.7
[M]+ 1107.6859 329.2
[M]- 1107.6869 329.2
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.