CID 131769201

Cl(20:4(5z,8z,11z,14z)/18:0/20:4(5z,8z,11z,14z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C89H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C89H148O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-48-52-56-60-64-68-72-76-89(94)106-85(80-100-87(92)74-70-66-62-58-54-50-47-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-35,37-39,41,44,46-47,49-50,52,56-58,61-62,64,68,83-85,90H,5-20,24,28-32,36,40,42-43,45,48,51,53-55,59-60,63,65-67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,44-41-,49-46-,50-47-,56-52-,61-57-,62-58-,68-64-/t83-,84+,85+/m0/s1
InChIKey
MBLGFCPONACFHK-LPBPKDBFSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1551.0192 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1552.0265 441.0
[M+Na]+ 1574.0084 438.2
[M-H]- 1550.0119 435.7
[M+NH4]+ 1569.0530 461.4
[M+K]+ 1589.9824 454.4
[M+H-H2O]+ 1534.0165 422.7
[M+HCOO]- 1596.0174 423.7
[M+CH3COO]- 1610.0331 387.9
[M+Na-2H]- 1571.9939 405.8
[M]+ 1551.0187 467.1
[M]- 1551.0197 467.1
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.