CID 131822843

Cdp-dg(i-14:0/18:2(9z,11z))

Structural Information

Molecular Formula
C44H77N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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/C44H77N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-40(49)60-36(32-57-39(48)28-25-22-19-17-16-18-21-24-27-35(2)3)33-58-63(53,54)62-64(55,56)59-34-37-41(50)42(51)43(61-37)47-31-30-38(45)46-44(47)52/h9-12,30-31,35-37,41-43,50-51H,4-8,13-29,32-34H2,1-3H3,(H,53,54)(H,55,56)(H2,45,46,52)/b10-9-,12-11-/t36-,37-,41+,42?,43-/m1/s1
InChIKey
FYMHWWRJQVPLTF-SJQHQZAESA-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-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

949.483 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.49028 290.6
[M+Na]+ 972.47222 292.9
[M-H]- 948.47572 304.7
[M+NH4]+ 967.51682 311.9
[M+K]+ 988.44616 282.4
[M+H-H2O]+ 932.48026 273.2
[M+HCOO]- 994.48120 308.6
[M+CH3COO]- 1008.4969 315.8
[M+Na-2H]- 970.45767 302.1
[M]+ 949.48245 291.4
[M]- 949.48355 291.4
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.