CID 131790148

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

Structural Information

Molecular Formula
C76H136O17P2
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)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C76H136O17P2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-49-54-59-73(78)86-65-71(92-75(80)61-56-51-44-41-38-35-32-29-26-23-20-17-14-11-7-2)67-90-94(82,83)88-63-70(77)64-89-95(84,85)91-68-72(66-87-74(79)60-55-50-47-46-48-53-58-69(5)9-4)93-76(81)62-57-52-45-42-39-36-33-30-27-24-21-18-15-12-8-3/h22-33,69-72,77H,6-21,34-68H2,1-5H3,(H,82,83)(H,84,85)/b25-22-,26-23-,27-24-,31-28-,32-29-,33-30-/t69?,70-,71-,72-/m1/s1
InChIKey
PUPZQLMBOBIAJN-OQHDDBLOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1382.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1383.9326 400.1
[M+Na]+ 1405.9145 397.7
[M+NH4]+ 1400.9591 412.5
[M+K]+ 1421.8885 406.6
[M-H]- 1381.9180 393.1
[M+Na-2H]- 1403.9000 392.3
[M]+ 1382.9248 401.4
[M]- 1382.9258 401.4
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.