CID 53477915

Cdp-dg(16:0/18:1(9z))

Structural Information

Molecular Formula
C46H83N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b18-17-/t38-,39-,43+,44?,45-/m1/s1
InChIKey
FPQIENQTTUVFMM-BLPYJZGISA-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-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

979.52997 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.53725 309.3
[M+Na]+ 1002.5192 313.1
[M-H]- 978.52269 309.9
[M+NH4]+ 997.56379 318.2
[M+K]+ 1018.4931 309.5
[M+H-H2O]+ 962.52723 293.2
[M+HCOO]- 1024.5282 317.5
[M+CH3COO]- 1038.5438 320.9
[M+Na-2H]- 1000.5046 310.8
[M]+ 979.52942 312.8
[M]- 979.53052 312.8
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.