CID 131823009

Cdp-dg(i-24:0/a-25:0)

Structural Information

Molecular Formula
C61H115N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(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/C61H115N3O15P2/c1-5-52(4)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-57(66)77-53(48-74-56(65)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-51(2)3)49-75-80(70,71)79-81(72,73)76-50-54-58(67)59(68)60(78-54)64-47-46-55(62)63-61(64)69/h46-47,51-54,58-60,67-68H,5-45,48-50H2,1-4H3,(H,70,71)(H,72,73)(H2,62,63,69)/t52?,53-,54-,58+,59?,60-/m1/s1
InChIKey
KAANGVRATVRXGB-HATYJBLGSA-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-(22-methyltricosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1191.7804 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1192.7877 354.4
[M+Na]+ 1214.7696 356.0
[M-H]- 1190.7731 351.4
[M+NH4]+ 1209.8142 366.0
[M+K]+ 1230.7436 359.9
[M+H-H2O]+ 1174.7777 338.2
[M+HCOO]- 1236.7786 351.1
[M+CH3COO]- 1250.7943 356.3
[M+Na-2H]- 1212.7551 357.7
[M]+ 1191.7799 363.8
[M]- 1191.7809 363.8
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.