CID 131767212

Cl(16:0/22:5(7z,10z,13z,16z,19z)/16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C79H140O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C79H140O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h9,13,21,25-26,28,30,32-34,36-37,42,46,73-75,80H,5-8,10-12,14-20,22-24,27,29,31,35,38-41,43-45,47-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,30-26-,32-28-,34-33-,37-36-,46-42-/t73-,74-,75-/m1/s1
InChIKey
VJNNCOCUZWCBAP-HCIYWJHTSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1422.9565 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1423.9638 426.7
[M+Na]+ 1445.9457 421.7
[M-H]- 1421.9492 420.0
[M+NH4]+ 1440.9903 445.3
[M+K]+ 1461.9197 437.2
[M+H-H2O]+ 1405.9538 408.2
[M+HCOO]- 1467.9547 407.8
[M+CH3COO]- 1481.9704 374.5
[M+Na-2H]- 1443.9312 391.1
[M]+ 1422.9560 449.1
[M]- 1422.9570 449.1
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.