CID 9547182

Cl(1'-[24:1/24:1],3'-[24:1/14:1])[rac]

Structural Information

Molecular Formula
C95H178O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C95H178O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-47-50-53-56-60-63-67-71-75-79-92(97)105-85-90(111-94(99)81-77-73-69-65-59-28-24-20-16-12-8-4)87-109-113(101,102)107-83-89(96)84-108-114(103,104)110-88-91(112-95(100)82-78-74-70-66-62-58-55-52-49-46-43-40-37-34-31-27-23-19-15-11-7-3)86-106-93(98)80-76-72-68-64-61-57-54-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2/h20,24,32-37,89-91,96H,5-19,21-23,25-31,38-88H2,1-4H3,(H,101,102)(H,103,104)/b24-20-,35-32-,36-33-,37-34-/t89?,90-,91-/m1/s1
InChIKey
OQWRPFVATVBERD-DJJTVFLOSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1653.2539 Da
Monoisotopic Mass

34.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1654.2612 465.9
[M+Na]+ 1676.2431 457.4
[M-H]- 1652.2466 451.7
[M+NH4]+ 1671.2877 484.2
[M+K]+ 1692.2171 479.9
[M+H-H2O]+ 1636.2512 447.3
[M+HCOO]- 1698.2521 440.3
[M+CH3COO]- 1712.2678 400.9
[M+Na-2H]- 1674.2286 425.9
[M]+ 1653.2534 497.1
[M]- 1653.2544 497.1
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.