CID 118702819

Cl(1'-[20:0/20:0],3'-[18:1(9z)/18:2(9z,12z)])

Structural Information

Molecular Formula
C85H160O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H160O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h24,28,35-36,41-42,79-81,86H,5-23,25-27,29-34,37-40,43-78H2,1-4H3,(H,91,92)(H,93,94)/b28-24-,41-35-,42-36-/t79-,80+,81+/m0/s1
InChIKey
UPUYQQFPSSGMSR-DCIGMIMZSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1515.113 Da
Monoisotopic Mass

30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.1203 425.3
[M+Na]+ 1538.1022 420.9
[M+NH4]+ 1533.1468 436.4
[M+K]+ 1554.0762 431.8
[M-H]- 1514.1057 412.3
[M+Na-2H]- 1536.0877 413.9
[M]+ 1515.1125 424.8
[M]- 1515.1135 424.8
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.