CID 131790146

Cl(i-13:0/18:2(9z,11z)/18:2(9z,11z)/18:2(9z,11z))

Structural Information

Molecular Formula
C76H136O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C76H136O17P2/c1-6-9-12-15-18-21-24-27-30-33-36-39-44-49-54-59-73(78)86-65-71(92-75(80)61-56-51-45-40-37-34-31-28-25-22-19-16-13-10-7-2)67-90-94(82,83)88-63-70(77)64-89-95(84,85)91-68-72(66-87-74(79)60-55-50-47-42-43-48-53-58-69(4)5)93-76(81)62-57-52-46-41-38-35-32-29-26-23-20-17-14-11-8-3/h21-32,69-72,77H,6-20,33-68H2,1-5H3,(H,82,83)(H,84,85)/b24-21-,25-22-,26-23-,30-27-,31-28-,32-29-/t70?,71-,72-/m1/s1
InChIKey
BRGWXBMXCMKDMV-QGPAPONOSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-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
2
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 421.1
[M+Na]+ 1405.9145 416.4
[M-H]- 1381.9180 416.0
[M+NH4]+ 1400.9591 440.9
[M+K]+ 1421.8885 431.7
[M+H-H2O]+ 1365.9226 403.2
[M+HCOO]- 1427.9235 400.0
[M+CH3COO]- 1441.9392 369.8
[M+Na-2H]- 1403.9000 386.4
[M]+ 1382.9248 443.1
[M]- 1382.9258 443.1
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.