CID 131786826

Cl(i-12:0/i-17:0/18:2(9z,11z)/a-21:0)[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)C)OC(=O)CCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C77H146O17P2/c1-8-10-11-12-13-14-15-16-17-21-26-31-36-44-51-58-74(79)87-64-72(93-76(81)60-53-46-37-32-27-22-19-18-20-25-30-35-43-50-57-70(7)9-2)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-39-42-49-56-69(5)6)94-77(82)61-54-47-38-33-28-23-24-29-34-41-48-55-68(3)4/h14-17,68-73,78H,8-13,18-67H2,1-7H3,(H,83,84)(H,85,86)/b15-14-,17-16-/t70?,71-,72-,73-/m1/s1
InChIKey
NVTYPUXPIFTGTO-RCFUDRJBSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
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]+ 1406.010776 429.5
[M+Na]+ 1427.992718 423.5
[M-H]- 1403.996224 423.7
[M+NH4]+ 1423.037323 451.2
[M+K]+ 1443.966658 441.8
[M+H-H2O]+ 1388.000760 412.6
[M+HCOO]- 1450.001701 400.3
[M+CH3COO]- 1464.017351 373.9
[M+Na-2H]- 1425.978166 394.2
[M]+ 1405.00295142 454.4
[M]- 1405.00404858 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.