CID 131767913

Cl(16:1(9z)/18:1(9z)/18:1(11z)/16:0)

Structural Information

Molecular Formula
C77H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C77H144O17P2/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/h25,27,29,31,34,36,71-73,78H,5-24,26,28,30,32-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,31-27-,36-34-/t71-,72-,73-/m1/s1
InChIKey
RPDMKYJNKTYFBU-SKTUQVSPSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1402.9879 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.9952 428.3
[M+Na]+ 1425.9771 421.2
[M-H]- 1401.9806 419.1
[M+NH4]+ 1421.0217 445.8
[M+K]+ 1441.9511 437.9
[M+H-H2O]+ 1385.9852 409.6
[M+HCOO]- 1447.9861 406.9
[M+CH3COO]- 1462.0018 373.4
[M+Na-2H]- 1423.9626 391.4
[M]+ 1402.9874 450.6
[M]- 1402.9884 450.6
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.