CID 131767720

Cl(16:1(9z)/16:0/16:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C79H138O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C79H138O17P2/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/h9,13,21,25-27,30-31,33-34,36-37,42,46,54,58,73-75,80H,5-8,10-12,14-20,22-24,28-29,32,35,38-41,43-45,47-53,55-57,59-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,30-26-,31-27-,34-33-,37-36-,46-42-,58-54-/t73-,74+,75+/m0/s1
InChIKey
CXQPCFFIVQVZLB-VKRBDHPZSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-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

1420.9409 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1421.9482 425.3
[M+Na]+ 1443.9301 420.9
[M-H]- 1419.9336 419.4
[M+NH4]+ 1438.9747 444.2
[M+K]+ 1459.9041 435.9
[M+H-H2O]+ 1403.9382 406.9
[M+HCOO]- 1465.9391 407.2
[M+CH3COO]- 1479.9548 373.9
[M+Na-2H]- 1441.9156 390.1
[M]+ 1420.9404 447.5
[M]- 1420.9414 447.5
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.