CID 131822823

Cdp-dg(i-12:0/i-22:0)

Structural Information

Molecular Formula
C46H85N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(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/C46H85N3O15P2/c1-36(2)27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-22-26-30-42(51)62-38(33-59-41(50)29-25-21-18-17-20-24-28-37(3)4)34-60-65(55,56)64-66(57,58)61-35-39-43(52)44(53)45(63-39)49-32-31-40(47)48-46(49)54/h31-32,36-39,43-45,52-53H,5-30,33-35H2,1-4H3,(H,55,56)(H,57,58)(H2,47,48,54)/t38-,39-,43+,44?,45-/m1/s1
InChIKey
FOBLHCRUAAJIKR-IOYUWRPMSA-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-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

981.5456 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.55288 308.0
[M+Na]+ 1004.5348 312.1
[M+NH4]+ 999.57942 309.0
[M+K]+ 1020.5088 305.9
[M-H]- 980.53832 300.5
[M+Na-2H]- 1002.5203 315.1
[M]+ 981.54505 308.6
[M]- 981.54615 308.6
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.