CID 131782071

Cl(a-13:0/a-25:0/18:2(9z,11z)/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C83H154O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C83H154O17P2/c1-7-11-13-15-17-19-21-23-29-34-38-42-46-53-59-65-80(85)93-71-78(99-82(87)67-61-55-47-43-39-35-30-24-22-20-18-16-14-12-8-2)73-97-101(89,90)95-69-77(84)70-96-102(91,92)98-74-79(72-94-81(86)66-60-54-50-49-52-58-64-76(6)10-4)100-83(88)68-62-56-48-44-40-36-32-28-26-25-27-31-33-37-41-45-51-57-63-75(5)9-3/h19-24,29-30,75-79,84H,7-18,25-28,31-74H2,1-6H3,(H,89,90)(H,91,92)/b21-19-,22-20-,29-23-,30-24-/t75?,76?,77-,78-,79-/m1/s1
InChIKey
WXKQIKAJADDLEZ-LKCZGYRTSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(9Z,11Z)-octadeca-9,11-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1485.0662 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1486.0735 440.3
[M+Na]+ 1508.0554 434.2
[M-H]- 1484.0589 432.7
[M+NH4]+ 1503.1000 461.2
[M+K]+ 1524.0294 453.3
[M+H-H2O]+ 1468.0635 422.8
[M+HCOO]- 1530.0644 413.2
[M+CH3COO]- 1544.0801 382.8
[M+Na-2H]- 1506.0409 403.8
[M]+ 1485.0657 466.9
[M]- 1485.0667 466.9
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.