CID 131768677

Cl(18:1(9z)/16:1(9z)/18:2(9z,12z)/18:2(9z,12z))

Structural Information

Molecular Formula
C79H142O17P2
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\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22-23,26-28,32-38,73-75,80H,5-21,24-25,29-31,39-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,27-23-,32-28-,36-33-,37-34-,38-35-/t73-,74+,75+/m0/s1
InChIKey
MEUXJRIQACZORV-GQLZAKMJSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1424.9722 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1425.9795 428.2
[M+Na]+ 1447.9614 422.6
[M-H]- 1423.9649 420.7
[M+NH4]+ 1443.0060 446.5
[M+K]+ 1463.9354 438.6
[M+H-H2O]+ 1407.9695 409.6
[M+HCOO]- 1469.9704 408.5
[M+CH3COO]- 1483.9861 375.1
[M+Na-2H]- 1445.9469 392.1
[M]+ 1424.9717 450.8
[M]- 1424.9727 450.8
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.