CID 172407758

Chebi:231791

Structural Information

Molecular Formula
C81H140O17P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC(=O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C81H140O17P2/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/h21-28,33-40,76-77H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
InChIKey
XMBIHTUFGGMBAE-XGJIDDIWSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-oxopropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1446.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1447.9638 433.5
[M+Na]+ 1469.9457 430.3
[M-H]- 1445.9492 428.1
[M+NH4]+ 1464.9903 454.9
[M+K]+ 1485.9197 445.5
[M+H-H2O]+ 1429.9538 416.1
[M+HCOO]- 1491.9547 416.9
[M+CH3COO]- 1505.9704 378.4
[M+Na-2H]- 1467.9312 398.6
[M]+ 1446.9560 457.6
[M]- 1446.9570 457.6
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.