CID 118702351

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

Structural Information

Molecular Formula
C81H148O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C81H148O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h23,27,33-40,75-77,82H,5-22,24-26,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b27-23-,37-33-,38-34-,39-35-,40-36-/t75-,76-,77-/m1/s1
InChIKey
HGIKPGJCIWRORL-JYXOMHFHSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1455.0192 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1456.0265 434.3
[M+Na]+ 1478.0084 427.9
[M-H]- 1454.0119 425.4
[M+NH4]+ 1473.0530 452.5
[M+K]+ 1493.9824 445.1
[M+H-H2O]+ 1438.0165 415.7
[M+HCOO]- 1500.0174 413.3
[M+CH3COO]- 1514.0331 379.1
[M+Na-2H]- 1475.9939 397.4
[M]+ 1455.0187 458.1
[M]- 1455.0197 458.1
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.