CID 118702174

Cl(1'-[18:0/20:0],3'-[18:1(9z)/20:0])

Structural Information

Molecular Formula
C85H164O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C85H164O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h35,41,79-81,86H,5-34,36-40,42-78H2,1-4H3,(H,91,92)(H,93,94)/b41-35-/t79-,80+,81+/m0/s1
InChIKey
UDIJGSKOKDIYFX-MJQZYMHRSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1519.1444 Da
Monoisotopic Mass

31.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1520.1517 450.4
[M+Na]+ 1542.1336 441.3
[M-H]- 1518.1371 437.0
[M+NH4]+ 1537.1782 467.6
[M+K]+ 1558.1076 461.7
[M+H-H2O]+ 1502.1417 431.6
[M+HCOO]- 1564.1426 425.1
[M+CH3COO]- 1578.1583 387.5
[M+Na-2H]- 1540.1191 410.8
[M]+ 1519.1439 477.0
[M]- 1519.1449 477.0
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.