CID 131766939

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

Structural Information

Molecular Formula
C77H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h27,31,71-73,78H,5-26,28-30,32-70H2,1-4H3,(H,83,84)(H,85,86)/b31-27-/t71-,72-,73-/m1/s1
InChIKey
BXPVLYDDWSXSKV-JJLNREQPSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 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 407.8
[M+Na]+ 1430.0084 403.3
[M+NH4]+ 1425.0530 419.2
[M+K]+ 1445.9824 413.3
[M-H]- 1406.0119 395.7
[M+Na-2H]- 1427.9939 397.7
[M]+ 1407.0187 407.3
[M]- 1407.0197 407.3
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.