CID 131822712

Cdp-dg(18:2(9z,11z)/i-16:0)

Structural Information

Molecular Formula
C46H81N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=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)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C46H81N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-41(50)59-34-38(62-42(51)31-28-25-22-19-16-15-17-20-23-26-29-37(2)3)35-60-65(55,56)64-66(57,58)61-36-39-43(52)44(53)45(63-39)49-33-32-40(47)48-46(49)54/h9-12,32-33,37-39,43-45,52-53H,4-8,13-31,34-36H2,1-3H3,(H,55,56)(H,57,58)(H2,47,48,54)/b10-9-,12-11-/t38-,39-,43+,44?,45-/m1/s1
InChIKey
NAZURFBZHFEJNY-IINMTLQDSA-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-(14-methylpentadecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

977.5143 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.52158 296.8
[M+Na]+ 1000.5035 299.1
[M-H]- 976.50702 310.1
[M+NH4]+ 995.54812 318.0
[M+K]+ 1016.4775 288.3
[M+H-H2O]+ 960.51156 279.2
[M+HCOO]- 1022.5125 313.9
[M+CH3COO]- 1036.5282 320.6
[M+Na-2H]- 998.48897 308.4
[M]+ 977.51375 297.6
[M]- 977.51485 297.6
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.