CID 131822861

Cdp-dg(i-15:0/18:2(9z,11z))

Structural Information

Molecular Formula
C45H79N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(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/C45H79N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-41(50)61-37(33-58-40(49)29-26-23-20-18-15-16-19-22-25-28-36(2)3)34-59-64(54,55)63-65(56,57)60-35-38-42(51)43(52)44(62-38)48-32-31-39(46)47-45(48)53/h9-12,31-32,36-38,42-44,51-52H,4-8,13-30,33-35H2,1-3H3,(H,54,55)(H,56,57)(H2,46,47,53)/b10-9-,12-11-/t37-,38-,42+,43?,44-/m1/s1
InChIKey
DWRZNZZQBHKJEH-UXXXFNCFSA-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-(13-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

963.49866 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.50594 293.7
[M+Na]+ 986.48788 296.0
[M-H]- 962.49138 307.4
[M+NH4]+ 981.53248 314.9
[M+K]+ 1002.4618 285.4
[M+H-H2O]+ 946.49592 276.2
[M+HCOO]- 1008.4969 311.3
[M+CH3COO]- 1022.5125 318.2
[M+Na-2H]- 984.47333 305.2
[M]+ 963.49811 294.5
[M]- 963.49921 294.5
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.