CID 118702796

Cl(1'-[20:0/18:2(9z,12z)],3'-[20:0/20:0])

Structural Information

Molecular Formula
C87H166O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C87H166O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h24,28,36,43,81-83,88H,5-23,25-27,29-35,37-42,44-80H2,1-4H3,(H,93,94)(H,95,96)/b28-24-,43-36-/t81-,82-,83-/m1/s1
InChIKey
BXJKBFJKMSHDDC-JYYXPXMKSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1545.16 Da
Monoisotopic Mass

32.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1546.1673 452.9
[M+Na]+ 1568.1492 444.1
[M-H]- 1544.1527 439.6
[M+NH4]+ 1563.1938 470.5
[M+K]+ 1584.1232 464.8
[M+H-H2O]+ 1528.1573 434.1
[M+HCOO]- 1590.1582 427.9
[M+CH3COO]- 1604.1739 390.1
[M+Na-2H]- 1566.1347 413.4
[M]+ 1545.1595 480.3
[M]- 1545.1605 480.3
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.