CID 131767807

Cl(16:1(9z)/16:1(9z)/18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C81H140O17P2
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\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C81H140O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-43-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h9,13,21,25,27-28,31-35,37-39,44,48,56,60,75-77,82H,5-8,10-12,14-20,22-24,26,29-30,36,40-43,45-47,49-55,57-59,61-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,31-27-,32-28-,35-33-,38-37-,39-34-,48-44-,60-56-/t75-,76+,77+/m0/s1
InChIKey
HQQLGPLLFIYNBJ-ZSYFLVECSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1446.9565 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1447.9638 409.7
[M+Na]+ 1469.9457 408.1
[M+NH4]+ 1464.9903 421.3
[M+K]+ 1485.9197 416.9
[M-H]- 1445.9492 402.2
[M+Na-2H]- 1467.9312 401.3
[M]+ 1446.9560 411.1
[M]- 1446.9570 411.1
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.