CID 131766933

Cl(16:0/18:0/18:0/16:1(9z))

Structural Information

Molecular Formula
C77H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h28,32,71-73,78H,5-27,29-31,33-70H2,1-4H3,(H,83,84)(H,85,86)/b32-28-/t71-,72-,73-/m1/s1
InChIKey
VAYUNFTVNMWMMU-AJIILZGHSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1407.0192 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.0265 431.9
[M+Na]+ 1430.0084 423.7
[M-H]- 1406.0119 421.1
[M+NH4]+ 1425.0530 448.9
[M+K]+ 1445.9824 441.2
[M+H-H2O]+ 1390.0165 413.1
[M+HCOO]- 1452.0174 408.9
[M+CH3COO]- 1466.0331 374.5
[M+Na-2H]- 1427.9939 394.0
[M]+ 1407.0187 454.6
[M]- 1407.0197 454.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.