CID 131822813

Cdp-dg(i-12:0/i-12:0)

Structural Information

Molecular Formula
C36H65N3O15P2
SMILES
CC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C36H65N3O15P2/c1-26(2)17-13-9-5-7-11-15-19-31(40)49-23-28(52-32(41)20-16-12-8-6-10-14-18-27(3)4)24-50-55(45,46)54-56(47,48)51-25-29-33(42)34(43)35(53-29)39-22-21-30(37)38-36(39)44/h21-22,26-29,33-35,42-43H,5-20,23-25H2,1-4H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33+,34?,35-/m1/s1
InChIKey
DOQQEGQFSBFVGD-MYNNLVAUSA-N
Compound name
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

841.3891 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.39638 268.1
[M+Na]+ 864.37832 270.4
[M-H]- 840.38182 267.9
[M+NH4]+ 859.42292 268.4
[M+K]+ 880.35226 260.9
[M+H-H2O]+ 824.38636 251.3
[M+HCOO]- 886.38730 269.6
[M+CH3COO]- 900.40295 298.7
[M+Na-2H]- 862.36377 280.2
[M]+ 841.38855 271.0
[M]- 841.38965 271.0
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.