CID 131767361

Cl(18:0/18:0/22:5(4z,7z,10z,13z,16z)/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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/h21,25,33,37,39-40,46,50,58,62,79-81,86H,5-20,22-24,26-32,34-36,38,41-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,37-33-,40-39-,50-46-,62-58-/t79-,80+,81+/m0/s1
InChIKey
LMRBKOXJIZDEMC-ZMDHZCBBSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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

1511.0818 Da
Monoisotopic Mass

29.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1512.0891 443.3
[M+Na]+ 1534.0710 436.4
[M-H]- 1510.0745 433.0
[M+NH4]+ 1529.1156 461.5
[M+K]+ 1550.0450 455.0
[M+H-H2O]+ 1494.0791 424.7
[M+HCOO]- 1556.0800 421.1
[M+CH3COO]- 1570.0957 385.6
[M+Na-2H]- 1532.0565 405.5
[M]+ 1511.0813 469.1
[M]- 1511.0823 469.1
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.