CID 131780765

Cl(i-13:0/i-22:0/18:2(9z,11z)/i-15:0)

Structural Information

Molecular Formula
C77H146O17P2
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)CCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C77H146O17P2/c1-8-9-10-11-12-13-14-15-18-22-25-30-37-44-51-58-74(79)87-64-72(94-77(82)61-54-47-39-32-27-29-35-42-49-56-69(4)5)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-33-36-43-50-57-70(6)7)93-76(81)60-53-46-38-31-26-23-20-17-16-19-21-24-28-34-41-48-55-68(2)3/h13-15,18,68-73,78H,8-12,16-17,19-67H2,1-7H3,(H,83,84)(H,85,86)/b14-13-,18-15-/t71?,72-,73-/m1/s1
InChIKey
HHEMTBSPQCVWBO-YTLDVRRISA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1405.0035 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.0108 407.6
[M+Na]+ 1427.9927 403.3
[M+NH4]+ 1423.0373 421.1
[M+K]+ 1443.9667 413.5
[M-H]- 1403.9962 399.6
[M+Na-2H]- 1425.9782 398.7
[M]+ 1405.0030 408.4
[M]- 1405.0040 408.4
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.