CID 131768823

Cl(18:1(9z)/20:4(5z,8z,11z,14z)/20:4(5z,8z,11z,14z)/16:0)

Structural Information

Molecular Formula
C83H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-37,40-42,45-46,52,54,56,58,77-79,84H,5-20,23-24,27-32,38-39,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,36-33-,37-34-,40-35-,45-41-,46-42-,56-52-,58-54-/t77?,78-,79-/m1/s1
InChIKey
MYEPLSJVETWZKP-QSCOXIPESA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1474.9879 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1475.9952 433.0
[M+Na]+ 1497.9771 428.7
[M-H]- 1473.9806 426.6
[M+NH4]+ 1493.0217 452.2
[M+K]+ 1513.9511 444.7
[M+H-H2O]+ 1457.9852 414.6
[M+HCOO]- 1519.9861 414.5
[M+CH3COO]- 1534.0018 380.2
[M+Na-2H]- 1495.9626 397.4
[M]+ 1474.9874 456.9
[M]- 1474.9884 456.9
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.