CID 131796804

Cl(a-13:0/i-12:0/18:2(9z,11z)/a-25:0)[rac]

Structural Information

Molecular Formula
C77H146O17P2
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)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C77H146O17P2/c1-8-11-12-13-14-15-16-17-22-26-29-32-35-44-51-58-74(79)87-64-72(93-76(81)60-53-46-36-33-30-27-24-21-19-18-20-23-25-28-31-34-42-49-56-69(6)9-2)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(94-77(82)61-54-47-39-37-41-48-55-68(4)5)65-88-75(80)59-52-45-40-38-43-50-57-70(7)10-3/h15-17,22,68-73,78H,8-14,18-21,23-67H2,1-7H3,(H,83,84)(H,85,86)/b16-15-,22-17-/t69?,70?,71-,72-,73-/m1/s1
InChIKey
WHOHHJCRTDWZFF-YWHOUVTISA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
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 429.5
[M+Na]+ 1427.9927 423.5
[M-H]- 1403.9962 423.7
[M+NH4]+ 1423.0373 451.2
[M+K]+ 1443.9667 441.8
[M+H-H2O]+ 1388.0008 412.6
[M+HCOO]- 1450.0017 400.3
[M+CH3COO]- 1464.0174 373.9
[M+Na-2H]- 1425.9782 394.2
[M]+ 1405.0030 454.4
[M]- 1405.0040 454.4
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.