CID 118703091

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

Structural Information

Molecular Formula
C89H142O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C89H142O17P2/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/h21-28,33-40,45-52,57-64,83-85,90H,5-20,29-32,41-44,53-56,65-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-/t84-,85-/m1/s1
InChIKey
HFABKMNKOMRZKV-MIPGDBIASA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1544.9722 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1545.9795 421.5
[M+Na]+ 1567.9614 421.9
[M+NH4]+ 1563.0060 433.5
[M+K]+ 1583.9354 430.2
[M-H]- 1543.9649 416.7
[M+Na-2H]- 1565.9469 413.5
[M]+ 1544.9717 424.3
[M]- 1544.9727 424.3
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.