CID 131822923

Cdp-dg(i-18:0/i-14:0)

Structural Information

Molecular Formula
C44H81N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCC(=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)CCCCCCCCCCC(C)C
InChI
InChI=1S/C44H81N3O15P2/c1-34(2)25-21-17-13-9-7-5-6-8-10-15-19-23-27-39(48)57-31-36(60-40(49)28-24-20-16-12-11-14-18-22-26-35(3)4)32-58-63(53,54)62-64(55,56)59-33-37-41(50)42(51)43(61-37)47-30-29-38(45)46-44(47)52/h29-30,34-37,41-43,50-51H,5-28,31-33H2,1-4H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41+,42?,43-/m1/s1
InChIKey
VQGCPNXAESMWIJ-QDFYKRCGSA-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-(12-methyltridecanoyloxy)propyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

953.5143 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.52158 292.8
[M+Na]+ 976.50352 295.3
[M-H]- 952.50702 292.7
[M+NH4]+ 971.54812 316.4
[M+K]+ 992.47746 284.5
[M+H-H2O]+ 936.51156 275.4
[M+HCOO]- 998.51250 308.1
[M+CH3COO]- 1012.5282 318.2
[M+Na-2H]- 974.48897 305.6
[M]+ 953.51375 295.9
[M]- 953.51485 295.9
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.