CID 53480397

Schembl29355895

Structural Information

Molecular Formula
C83H144O17P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h22-24,26-28,33-37,39-42,44,52,56,77-79,84H,5-21,25,29-32,38,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b26-22-,27-23-,28-24-,37-33-,39-34-,40-35-,41-36-,44-42-,56-52-/t77?,78-,79-/m1/s1
InChIKey
ABLJEMNAZGYGHA-NAYSOBCGSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1474.9879 Da
Monoisotopic Mass

24.4
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

patents stripe