CID 131767324

Cl(18:0/18:0/18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H154O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H154O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-72-85(90)102-81(76-96-83(88)70-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,25,33,37,39-40,48,52,60,64,79-81,86H,5-8,10-12,14-20,22-24,26-32,34-36,38,41-47,49-51,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,37-33-,40-39-,52-48-,64-60-/t79-,80+,81+/m0/s1
InChIKey
ZGBNIMJFHPUOST-JEKJIHNKSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-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

1509.0662 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1510.0735 422.8
[M+Na]+ 1532.0554 419.6
[M+NH4]+ 1527.1000 434.1
[M+K]+ 1548.0294 429.8
[M-H]- 1508.0589 411.9
[M+Na-2H]- 1530.0409 412.3
[M]+ 1509.0657 423.1
[M]- 1509.0667 423.1
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.