CID 131768029

Cl(16:1(9z)/22:5(4z,7z,10z,13z,16z)/16:1(9z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H142O17P2
SMILES
CCCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C85H142O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-28,31-36,39-42,47-48,51-52,60,64,79-81,86H,5-8,10-12,14-20,23-24,29-30,37-38,43-46,49-50,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,41-39-,42-40-,51-47-,52-48-,64-60-/t79-,80-,81-/m1/s1
InChIKey
MHBGUMVUQHETNJ-IDCUPXCESA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-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)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1496.9722 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1497.9795 416.4
[M+Na]+ 1519.9614 415.6
[M+NH4]+ 1515.0060 428.1
[M+K]+ 1535.9354 424.3
[M-H]- 1495.9649 409.9
[M+Na-2H]- 1517.9469 408.0
[M]+ 1496.9717 418.3
[M]- 1496.9727 418.3
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.