CID 131767371

Cl(18:0/18:0/22:5(7z,10z,13z,16z,19z)/18:0)

Structural Information

Molecular Formula
C85H156O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H156O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,25,33,37,39-40,46,50,79-81,86H,5-8,10-12,14-20,22-24,26-32,34-36,38,41-45,47-49,51-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,37-33-,40-39-,50-46-/t79-,80+,81+/m0/s1
InChIKey
JLJIVCQTFNCRFM-OTQHXCOISA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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

1511.0818 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1512.0891 423.7
[M+Na]+ 1534.0710 420.1
[M+NH4]+ 1529.1156 434.9
[M+K]+ 1550.0450 430.5
[M-H]- 1510.0745 412.1
[M+Na-2H]- 1532.0565 412.9
[M]+ 1511.0813 423.7
[M]- 1511.0823 423.7
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.