CID 118702838

Cl(1'-[20:0/20:0],3'-[20:4(5z,8z,11z,14z)/20:0])

Structural Information

Molecular Formula
C89H166O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](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)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C89H166O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,37,45,49,57,61,83-85,90H,5-20,22-24,26-32,34-36,38-44,46-48,50-56,58-60,62-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,37-33-,49-45-,61-57-/t83-,84+,85+/m0/s1
InChIKey
ZCJDLQGKZITXLQ-CSHIKFTRSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1569.16 Da
Monoisotopic Mass

31.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1570.1673 453.6
[M+Na]+ 1592.1492 445.7
[M-H]- 1568.1527 441.2
[M+NH4]+ 1587.1938 471.7
[M+K]+ 1608.1232 466.2
[M+H-H2O]+ 1552.1573 434.9
[M+HCOO]- 1614.1582 429.5
[M+CH3COO]- 1628.1739 392.3
[M+Na-2H]- 1590.1347 414.6
[M]+ 1569.1595 481.6
[M]- 1569.1605 481.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.